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NANOSIN-ZINC01513146

 MMsINC code: MMs02197657
Type: Neutral
Formula: C10H10N4O2
SMILES:   OC(=O)c1nccn1CNc1ccncc1
InChI:   InChI=1/C10H10N4O2/c15-10(16)9-12-5-6-14(9)7-13-8-1-3-11-4-2-8/h1-6H,7H2,(H,11,13)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.216 g/mol  logS: 0.27751  SlogP: 1.3123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137291  Sterimol/B1: 2.45124  Sterimol/B2: 4.58724  Sterimol/B3: 4.64737
  Sterimol/B4: 4.8394  Sterimol/L: 12.4327 
 
 Surface and Volume Properties
  Accessible surface: 416.585  Positive charged surface: 296.196  Negative charged surface: 120.39  Volume: 198.125
  Hydrophobic surface: 258.337  Hydrophilic surface: 158.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02197658
NANOSIN-ZINC01513146