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PUBCHEM-ZINC04537113

 MMsINC code: MMs03131170
Type: Neutral
Formula: C9H12N3O7P
SMILES:   P1(OC2C(OC(N3C=CC(=NC3=O)N)C2O)CO1)(O)=O
InChI:   InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.183 g/mol  logS: -0.55655  SlogP: -2.1757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100174  Sterimol/B1: 3.21496  Sterimol/B2: 3.47405  Sterimol/B3: 4.14179
  Sterimol/B4: 4.43919  Sterimol/L: 14.2736 
 
 Surface and Volume Properties
  Accessible surface: 450.983  Positive charged surface: 275.064  Negative charged surface: 175.919  Volume: 225.125
  Hydrophobic surface: 172.592  Hydrophilic surface: 278.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03131171
PUBCHEM-ZINC04537113