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NCID-ZINC01697198

 MMsINC code: MMs02327814
Type: Neutral
Formula: C8H13N3O2
SMILES:   O=C1N(CC)C(=O)N(C=C1N)CC
InChI:   InChI=1/C8H13N3O2/c1-3-10-5-6(9)7(12)11(4-2)8(10)13/h5H,3-4,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -0.6124  SlogP: 0.0905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106087  Sterimol/B1: 2.27088  Sterimol/B2: 2.60257  Sterimol/B3: 3.4562
  Sterimol/B4: 6.43789  Sterimol/L: 11.0811 
 
 Surface and Volume Properties
  Accessible surface: 377.369  Positive charged surface: 268.371  Negative charged surface: 108.998  Volume: 173
  Hydrophobic surface: 215.083  Hydrophilic surface: 162.286
 
 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.