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MAYBRIDGE-ZINC04389271

 MMsINC code: MMs02173490
Type: Neutral
Formula: C12H13N3O2
SMILES:   O(CCNC(=O)c1nc2c(nc1)cccc2)C
InChI:   InChI=1/C12H13N3O2/c1-17-7-6-13-12(16)11-8-14-9-4-2-3-5-10(9)15-11/h2-5,8H,6-7H2,1H3,(H,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -1.12577  SlogP: 1.006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208344  Sterimol/B1: 2.37261  Sterimol/B2: 2.63878  Sterimol/B3: 3.38941
  Sterimol/B4: 6.76269  Sterimol/L: 14.6935 
 
 Surface and Volume Properties
  Accessible surface: 468.514  Positive charged surface: 343.602  Negative charged surface: 124.912  Volume: 219.625
  Hydrophobic surface: 369.954  Hydrophilic surface: 98.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.