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NCID-ZINC01598038

 MMsINC code: MMs02251746
Type: Neutral
Formula: C5H9N3O2
SMILES:   O=C1NCCN1C(=O)NC
InChI:   InChI=1/C5H9N3O2/c1-6-4(9)8-3-2-7-5(8)10/h2-3H2,1H3,(H,6,9)(H,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.6901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.146 g/mol  logS: 0.12429  SlogP: -0.649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459536  Sterimol/B1: 2.38191  Sterimol/B2: 2.48805  Sterimol/B3: 2.94462
  Sterimol/B4: 4.3091  Sterimol/L: 10.0329 
 
 Surface and Volume Properties
  Accessible surface: 316.543  Positive charged surface: 258.424  Negative charged surface: 58.1198  Volume: 129
  Hydrophobic surface: 184.755  Hydrophilic surface: 131.788
 
 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.