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NCID-ZINC01860157

 MMsINC code: MMs02373350
Type: Neutral
Formula: C12H18N4O2
SMILES:   O=C1NC(=O)N(C=C1C)CC=1NCC(CN=1)(C)C
InChI:   InChI=1/C12H18N4O2/c1-8-4-16(11(18)15-10(8)17)5-9-13-6-12(2,3)7-14-9/h4H,5-7H2,1-3H3,(H,13,14)(H,15,17,18)

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Potential Energy
Epot(MMFF94)=14.6617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -1.3455  SlogP: 0.4699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159699  Sterimol/B1: 2.27794  Sterimol/B2: 3.71546  Sterimol/B3: 3.80912
  Sterimol/B4: 6.11456  Sterimol/L: 13.3001 
 
 Surface and Volume Properties
  Accessible surface: 469.662  Positive charged surface: 338.329  Negative charged surface: 131.333  Volume: 239.625
  Hydrophobic surface: 285.203  Hydrophilic surface: 184.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.