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CHEMBLOCK-ZINC00054213

 MMsINC code: MMs00490582
Type: Neutral
Formula: C14H13N5O3
SMILES:   O=C1N(CCCC(=O)Nc2nc[nH]n2)C(=O)c2c1cccc2
InChI:   InChI=1/C14H13N5O3/c20-11(17-14-15-8-16-18-14)6-3-7-19-12(21)9-4-1-2-5-10(9)13(19)22/h1-2,4-5,8H,3,6-7H2,(H2,15,16,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.29 g/mol  logS: -3.21509  SlogP: 0.8196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558647  Sterimol/B1: 3.09234  Sterimol/B2: 3.30872  Sterimol/B3: 4.68677
  Sterimol/B4: 4.9763  Sterimol/L: 18.111 
 
 Surface and Volume Properties
  Accessible surface: 535.194  Positive charged surface: 340.518  Negative charged surface: 194.676  Volume: 266
  Hydrophobic surface: 320.992  Hydrophilic surface: 214.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.