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NCID-ZINC04430102

 MMsINC code: MMs02388028
Type: Neutral
Formula: C9H14N4O2
SMILES:   O=C(N)\C(=C/NC(=O)NCCCC)\C#N
InChI:   InChI=1/C9H14N4O2/c1-2-3-4-12-9(15)13-6-7(5-10)8(11)14/h6H,2-4H2,1H3,(H2,11,14)(H2,12,13,15)/b7-6-

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Potential Energy
Epot(MMFF94)=-8.19415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.237 g/mol  logS: -1.58662  SlogP: -0.021516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0145801  Sterimol/B1: 2.45752  Sterimol/B2: 2.56078  Sterimol/B3: 3.16815
  Sterimol/B4: 4.53978  Sterimol/L: 16.0982 
 
 Surface and Volume Properties
  Accessible surface: 453.16  Positive charged surface: 298.074  Negative charged surface: 155.087  Volume: 202.875
  Hydrophobic surface: 200.672  Hydrophilic surface: 252.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.