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IBS-ZINC01323438

 MMsINC code: MMs01767423
Type: Neutral
Formula: C13H20N4O2
SMILES:   O=C1N(CCCn2ccnc2)C(=O)NC1C(CC)C
InChI:   InChI=1/C13H20N4O2/c1-3-10(2)11-12(18)17(13(19)15-11)7-4-6-16-8-5-14-9-16/h5,8-11H,3-4,6-7H2,1-2H3,(H,15,19)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=4.82262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.329 g/mol  logS: -1.7748  SlogP: 1.5061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695992  Sterimol/B1: 2.94842  Sterimol/B2: 3.39472  Sterimol/B3: 4.0022
  Sterimol/B4: 4.18026  Sterimol/L: 16.831 
 
 Surface and Volume Properties
  Accessible surface: 508.759  Positive charged surface: 362.048  Negative charged surface: 146.711  Volume: 261.25
  Hydrophobic surface: 339.467  Hydrophilic surface: 169.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.