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PUBCHEM-ZINC03872748

 MMsINC code: MMs03081455
Type: Neutral
Formula: C10H14N5O8P
SMILES:   P(OC1C(O)C(OC1n1c2N=C(NC(=O)c2nc1)N)CO)(O)(O)=O
InChI:   InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5+,6+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.8664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.223 g/mol  logS: -0.45324  SlogP: -3.6735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176681  Sterimol/B1: 2.37236  Sterimol/B2: 2.98064  Sterimol/B3: 6.09295
  Sterimol/B4: 6.55529  Sterimol/L: 13.6045 
 
 Surface and Volume Properties
  Accessible surface: 519.416  Positive charged surface: 333.306  Negative charged surface: 186.11  Volume: 269.625
  Hydrophobic surface: 142.703  Hydrophilic surface: 376.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03081456
PUBCHEM-ZINC03872748