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ASINEX-ZINC00279622

 MMsINC code: MMs00106879
Type: Neutral
Formula: C7H12N4O2
SMILES:   O=C1N(C2N(C)C(=O)NC2N1C)C
InChI:   InChI=1/C7H12N4O2/c1-9-4-5(11(3)7(9)13)10(2)6(12)8-4/h4-5H,1-3H3,(H,8,12)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=-16.0865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.199 g/mol  logS: 0.64071  SlogP: -0.7092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143228  Sterimol/B1: 2.58926  Sterimol/B2: 3.60472  Sterimol/B3: 4.53765
  Sterimol/B4: 4.77856  Sterimol/L: 10.0353 
 
 Surface and Volume Properties
  Accessible surface: 359.577  Positive charged surface: 298.399  Negative charged surface: 61.178  Volume: 167.5
  Hydrophobic surface: 242.71  Hydrophilic surface: 116.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.