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PUBCHEM-ZINC06524681

 MMsINC code: MMs03782724
Type: Neutral
Formula: C10H12N4O2
SMILES:   O1C(CCC1n1c2ncncc2nc1)CO
InChI:   InChI=1/C10H12N4O2/c15-4-7-1-2-9(16-7)14-6-13-8-3-11-5-12-10(8)14/h3,5-7,9,15H,1-2,4H2/t7-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.232 g/mol  logS: -1.73916  SlogP: 0.5917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763293  Sterimol/B1: 2.83707  Sterimol/B2: 3.04975  Sterimol/B3: 3.38022
  Sterimol/B4: 4.97864  Sterimol/L: 13.0447 
 
 Surface and Volume Properties
  Accessible surface: 416.202  Positive charged surface: 330.266  Negative charged surface: 85.9363  Volume: 198.375
  Hydrophobic surface: 265.666  Hydrophilic surface: 150.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.