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NCID-ZINC03588859

 MMsINC code: MMs02380537
Type: Neutral
Formula: C9H10N4O2
SMILES:   O=C1NC=Nc2n(cnc12)C1CC1CO
InChI:   InChI=1/C9H10N4O2/c14-2-5-1-6(5)13-4-12-7-8(13)10-3-11-9(7)15/h3-6,14H,1-2H2,(H,10,11,15)/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.205 g/mol  logS: -1.27454  SlogP: -0.0649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161588  Sterimol/B1: 2.49843  Sterimol/B2: 2.84064  Sterimol/B3: 3.94629
  Sterimol/B4: 4.94457  Sterimol/L: 11.4586 
 
 Surface and Volume Properties
  Accessible surface: 385.579  Positive charged surface: 261.098  Negative charged surface: 124.481  Volume: 183.75
  Hydrophobic surface: 165.816  Hydrophilic surface: 219.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.