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CHEMBRIDGE-ZINC04170754

 MMsINC code: MMs00764445
Type: Neutral
Formula: C14H18N4O2
SMILES:   O(C(=O)c1n2c(CCC2)c(C#N)c1\N=C\N(C)C)CC
InChI:   InChI=1/C14H18N4O2/c1-4-20-14(19)13-12(16-9-17(2)3)10(8-15)11-6-5-7-18(11)13/h9H,4-7H2,1-3H3/b16-9+

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Potential Energy
Epot(MMFF94)=43.3763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.324 g/mol  logS: -1.56061  SlogP: 1.97045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854652  Sterimol/B1: 2.57489  Sterimol/B2: 3.41428  Sterimol/B3: 3.67792
  Sterimol/B4: 10.1243  Sterimol/L: 13.0776 
 
 Surface and Volume Properties
  Accessible surface: 540.944  Positive charged surface: 429.596  Negative charged surface: 111.348  Volume: 274.5
  Hydrophobic surface: 401.944  Hydrophilic surface: 139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.