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CHEMBRIDGE-ZINC02931590

 MMsINC code: MMs00742047
Type: Neutral
Formula: C9H15N3O2
SMILES:   O=C1N(C)C(=O)N(C)C(NCCC)=C1
InChI:   InChI=1/C9H15N3O2/c1-4-5-10-7-6-8(13)12(3)9(14)11(7)2/h6,10H,4-5H2,1-3H3

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Potential Energy
Epot(MMFF94)=-11.4648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.238 g/mol  logS: -0.85175  SlogP: 0.3512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297034  Sterimol/B1: 2.42553  Sterimol/B2: 2.49322  Sterimol/B3: 3.75484
  Sterimol/B4: 5.30036  Sterimol/L: 13.3421 
 
 Surface and Volume Properties
  Accessible surface: 409.523  Positive charged surface: 316.401  Negative charged surface: 93.1222  Volume: 192.75
  Hydrophobic surface: 292.129  Hydrophilic surface: 117.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.