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ACROSORGANICS-ZINC03861744

 MMsINC code: MMs00016088
Type: Neutral
Formula: C9H14N3O8P
SMILES:   P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.5363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.198 g/mol  logS: 0.14001  SlogP: -3.2213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812692  Sterimol/B1: 2.62288  Sterimol/B2: 4.03269  Sterimol/B3: 4.33212
  Sterimol/B4: 6.03016  Sterimol/L: 14.7694 
 
 Surface and Volume Properties
  Accessible surface: 508.319  Positive charged surface: 307.243  Negative charged surface: 201.076  Volume: 243.75
  Hydrophobic surface: 141.695  Hydrophilic surface: 366.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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


MMs00016089
ACROSORGANICS-ZINC03861744