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NCID-ZINC01691230

 MMsINC code: MMs02323378
Type: Neutral
Formula: C5H7N3O2
SMILES:   O=C(NC(=O)NC)CC#N
InChI:   InChI=1/C5H7N3O2/c1-7-5(10)8-4(9)2-3-6/h2H2,1H3,(H2,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.16941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.13 g/mol  logS: -0.25093  SlogP: -0.644316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250886  Sterimol/B1: 2.37495  Sterimol/B2: 2.37515  Sterimol/B3: 2.97912
  Sterimol/B4: 2.98832  Sterimol/L: 12.2877 
 
 Surface and Volume Properties
  Accessible surface: 328.006  Positive charged surface: 231.915  Negative charged surface: 96.0906  Volume: 128.375
  Hydrophobic surface: 134.399  Hydrophilic surface: 193.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.