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PUBCHEM-ZINC05941353

 MMsINC code: MMs03454366
Type: Neutral
Formula: C9H13N5O2
SMILES:   OC(CCO)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C9H13N5O2/c10-8-7-9(12-4-11-8)14(5-13-7)3-6(16)1-2-15/h4-6,15-16H,1-3H2,(H2,10,11,12)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.236 g/mol  logS: -1.19478  SlogP: -0.5818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661393  Sterimol/B1: 2.54861  Sterimol/B2: 2.94007  Sterimol/B3: 3.38783
  Sterimol/B4: 6.56742  Sterimol/L: 14.4259 
 
 Surface and Volume Properties
  Accessible surface: 427.015  Positive charged surface: 344.98  Negative charged surface: 82.0354  Volume: 205.125
  Hydrophobic surface: 194.137  Hydrophilic surface: 232.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.