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NCID-ZINC01670525

 MMsINC code: MMs02306550
Type: Neutral
Formula: C6H9N3O2
SMILES:   O=C1NC(=O)NC=C1NCC
InChI:   InChI=1/C6H9N3O2/c1-2-7-4-3-8-6(11)9-5(4)10/h3,7H,2H2,1H3,(H2,8,9,10,11)

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Potential Energy
Epot(MMFF94)=9.47642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.157 g/mol  logS: -0.57275  SlogP: -0.7233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252029  Sterimol/B1: 2.37574  Sterimol/B2: 2.37717  Sterimol/B3: 3.72133
  Sterimol/B4: 3.80229  Sterimol/L: 11.5828 
 
 Surface and Volume Properties
  Accessible surface: 329.988  Positive charged surface: 218.982  Negative charged surface: 111.006  Volume: 138.875
  Hydrophobic surface: 138.754  Hydrophilic surface: 191.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.