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ASINEX-ZINC03905894

 MMsINC code: MMs00294404
Type: Neutral
Formula: C9H16N4O2
SMILES:   O=C1N(C2NC(=O)NC2N1C)C(CC)C
InChI:   InChI=1/C9H16N4O2/c1-4-5(2)13-7-6(10-8(14)11-7)12(3)9(13)15/h5-7H,4H2,1-3H3,(H2,10,11,14)/t5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=-20.3936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.253 g/mol  logS: -0.32147  SlogP: 0.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295048  Sterimol/B1: 2.04783  Sterimol/B2: 3.59228  Sterimol/B3: 5.36619
  Sterimol/B4: 5.67274  Sterimol/L: 10.2601 
 
 Surface and Volume Properties
  Accessible surface: 401.793  Positive charged surface: 297.796  Negative charged surface: 103.997  Volume: 200.75
  Hydrophobic surface: 236.151  Hydrophilic surface: 165.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.