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MICROSOURCE-ZINC03977897

 MMsINC code: MMs02188496
Type: Neutral
Formula: C10H14N5O7P
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.224 g/mol  logS: -0.75026  SlogP: -2.8377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817305  Sterimol/B1: 2.33409  Sterimol/B2: 4.11457  Sterimol/B3: 4.6528
  Sterimol/B4: 5.29443  Sterimol/L: 15.0624 
 
 Surface and Volume Properties
  Accessible surface: 536.679  Positive charged surface: 367.906  Negative charged surface: 168.772  Volume: 264
  Hydrophobic surface: 141.484  Hydrophilic surface: 395.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02188497
MICROSOURCE-ZINC03977897