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ACROSORGANICS-ZINC01730395

 MMsINC code: MMs00011709
Type: Neutral
Formula: C10H14N5O7P
SMILES:   P(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)CC1O)(O)(O)=O
InChI:   InChI=1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-41.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.224 g/mol  logS: -0.85755  SlogP: -2.6443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730254  Sterimol/B1: 2.31888  Sterimol/B2: 2.85154  Sterimol/B3: 4.64349
  Sterimol/B4: 6.53041  Sterimol/L: 16.0824 
 
 Surface and Volume Properties
  Accessible surface: 546.829  Positive charged surface: 351.158  Negative charged surface: 195.671  Volume: 265.625
  Hydrophobic surface: 153.038  Hydrophilic surface: 393.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00011710
ACROSORGANICS-ZINC01730395