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PUBCHEM-ZINC00339448

 MMsINC code: MMs02658836
Type: Neutral
Formula: C11H12N4O3
SMILES:   O=C1N(C)C(=O)N(c2nc(cnc12)C(=O)CC)C
InChI:   InChI=1/C11H12N4O3/c1-4-7(16)6-5-12-8-9(13-6)14(2)11(18)15(3)10(8)17/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.242 g/mol  logS: -0.34078  SlogP: 0.7111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171928  Sterimol/B1: 2.37471  Sterimol/B2: 2.51346  Sterimol/B3: 4.4653
  Sterimol/B4: 4.60851  Sterimol/L: 14.5522 
 
 Surface and Volume Properties
  Accessible surface: 450.075  Positive charged surface: 334.015  Negative charged surface: 116.061  Volume: 220.125
  Hydrophobic surface: 273.02  Hydrophilic surface: 177.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.