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NCID-ZINC01562330

 MMsINC code: MMs02224314
Type: Neutral
Formula: C8H10N4O2
SMILES:   O=C1N(C)C(=O)N(c2n(ncc12)C)C
InChI:   InChI=1/C8H10N4O2/c1-10-6-5(4-9-12(6)3)7(13)11(2)8(10)14/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.194 g/mol  logS: -0.36723  SlogP: 0.4211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351641  Sterimol/B1: 2.30848  Sterimol/B2: 2.5132  Sterimol/B3: 2.51362
  Sterimol/B4: 7.20234  Sterimol/L: 10.9698 
 
 Surface and Volume Properties
  Accessible surface: 361.686  Positive charged surface: 277.897  Negative charged surface: 83.7882  Volume: 172.875
  Hydrophobic surface: 267.717  Hydrophilic surface: 93.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.