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PUBCHEM-ZINC05012543

 MMsINC code: MMs03189407
Type: Neutral
Formula: C9H12N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1cnc(C#N)c1N
InChI:   InChI=1/C9H12N4O4/c10-1-4-8(11)13(3-12-4)9-7(16)6(15)5(2-14)17-9/h3,5-7,9,14-16H,2,11H2/t5-,6+,7-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.219 g/mol  logS: 0.01631  SlogP: -1.95602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106064  Sterimol/B1: 2.12051  Sterimol/B2: 2.89853  Sterimol/B3: 3.67457
  Sterimol/B4: 6.21319  Sterimol/L: 13.7097 
 
 Surface and Volume Properties
  Accessible surface: 429.245  Positive charged surface: 292.289  Negative charged surface: 136.956  Volume: 206
  Hydrophobic surface: 137.976  Hydrophilic surface: 291.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03189408
PUBCHEM-ZINC05012543