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PHARMEK-ZINC01323492

 MMsINC code: MMs02621437
Type: Neutral
Formula: C9H10N4O2
SMILES:   O=C1Nc2c(N1C)ccnc2NC(=O)C
InChI:   InChI=1/C9H10N4O2/c1-5(14)11-8-7-6(3-4-10-8)13(2)9(15)12-7/h3-4H,1-2H3,(H,12,15)(H,10,11,14)

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Potential Energy
Epot(MMFF94)=37.2988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.205 g/mol  logS: -0.76313  SlogP: 1.0217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141057  Sterimol/B1: 2.37509  Sterimol/B2: 2.51252  Sterimol/B3: 4.07555
  Sterimol/B4: 5.42144  Sterimol/L: 12.8968 
 
 Surface and Volume Properties
  Accessible surface: 395.918  Positive charged surface: 288.156  Negative charged surface: 107.762  Volume: 184.25
  Hydrophobic surface: 258.349  Hydrophilic surface: 137.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.