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PUBCHEM-ZINC02558995

 MMsINC code: MMs02900910
Type: Neutral
Formula: C9H15N3O2
SMILES:   O=C1NCCN1CCNC(=O)C(C)=C
InChI:   InChI=1/C9H15N3O2/c1-7(2)8(13)10-3-5-12-6-4-11-9(12)14/h1,3-6H2,2H3,(H,10,13)(H,11,14)

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Potential Energy
Epot(MMFF94)=6.63572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.238 g/mol  logS: -0.33293  SlogP: -0.2961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688158  Sterimol/B1: 1.97098  Sterimol/B2: 3.12402  Sterimol/B3: 4.13019
  Sterimol/B4: 4.89997  Sterimol/L: 14.091 
 
 Surface and Volume Properties
  Accessible surface: 427.505  Positive charged surface: 303.978  Negative charged surface: 123.526  Volume: 195.75
  Hydrophobic surface: 270.493  Hydrophilic surface: 157.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.