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PUBCHEM-ZINC00555297

 MMsINC code: MMs02701751
Type: Neutral
Formula: C9H13N3O2
SMILES:   O=C(N)C1CCN(CC1)C(=O)CC#N
InChI:   InChI=1/C9H13N3O2/c10-4-1-8(13)12-5-2-7(3-6-12)9(11)14/h7H,1-3,5-6H2,(H2,11,14)

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Potential Energy
Epot(MMFF94)=10.8511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.222 g/mol  logS: -0.50383  SlogP: -0.376016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985354  Sterimol/B1: 2.48392  Sterimol/B2: 2.8494  Sterimol/B3: 3.50429
  Sterimol/B4: 4.88235  Sterimol/L: 13.4862 
 
 Surface and Volume Properties
  Accessible surface: 389.11  Positive charged surface: 267.816  Negative charged surface: 121.294  Volume: 184.875
  Hydrophobic surface: 179.265  Hydrophilic surface: 209.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.