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PUBCHEM-ZINC03919810

 MMsINC code: MMs03084601
Type: Neutral
Formula: C9H12N6O3
SMILES:   O1C(OCC1n1c2nc(nc(N)c2nc1)N)CO
InChI:   InChI=1/C9H12N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H4,10,11,13,14)/t4-,5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.234 g/mol  logS: -1.71375  SlogP: -1.05  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354987  Sterimol/B1: 2.60756  Sterimol/B2: 2.89656  Sterimol/B3: 3.4381
  Sterimol/B4: 6.0866  Sterimol/L: 13.2884 
 
 Surface and Volume Properties
  Accessible surface: 452.693  Positive charged surface: 365.402  Negative charged surface: 87.2908  Volume: 208
  Hydrophobic surface: 176.171  Hydrophilic surface: 276.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.