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CHEMDIV-ZINC06799522

 MMsINC code: MMs01027971
Type: Neutral
Formula: C13H18N4O2
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NC(CC)C
InChI:   InChI=1/C13H18N4O2/c1-4-9(2)14-12(18)8-17-13(19)11-6-5-7-16(11)10(3)15-17/h5-7,9H,4,8H2,1-3H3,(H,14,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=59.4245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -1.69413  SlogP: 1.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607555  Sterimol/B1: 3.03554  Sterimol/B2: 3.13105  Sterimol/B3: 3.65363
  Sterimol/B4: 6.28479  Sterimol/L: 14.8394 
 
 Surface and Volume Properties
  Accessible surface: 513.33  Positive charged surface: 324.041  Negative charged surface: 189.289  Volume: 256.875
  Hydrophobic surface: 355.158  Hydrophilic surface: 158.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.