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NCID-ZINC01597060

 MMsINC code: MMs02250999
Type: Neutral
Formula: C5H7N3O2
SMILES:   OC1=CC(=O)NC(N)=C1N
InChI:   InChI=1/C5H7N3O2/c6-4-2(9)1-3(10)8-5(4)7/h1H,6H2,(H4,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.13 g/mol  logS: -0.16745  SlogP: -1.3554  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.74868e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09769  Sterimol/B3: 4.00754
  Sterimol/B4: 4.54007  Sterimol/L: 8.64636 
 
 Surface and Volume Properties
  Accessible surface: 288.959  Positive charged surface: 192.748  Negative charged surface: 96.2112  Volume: 117.5
  Hydrophobic surface: 55.8074  Hydrophilic surface: 233.1516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.