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CHEMBLOCK-ZINC04775939

 MMsINC code: MMs00578857
Type: Neutral
Formula: C10H11N5O
SMILES:   O=C(NC)Cc1nc([nH]n1)-c1ccncc1
InChI:   InChI=1/C10H11N5O/c1-11-9(16)6-8-13-10(15-14-8)7-2-4-12-5-3-7/h2-5H,6H2,1H3,(H,11,16)(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.232 g/mol  logS: -1.45032  SlogP: 0.15517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577508  Sterimol/B1: 2.25793  Sterimol/B2: 3.62803  Sterimol/B3: 4.36937
  Sterimol/B4: 4.74688  Sterimol/L: 14.8484 
 
 Surface and Volume Properties
  Accessible surface: 440.569  Positive charged surface: 336.768  Negative charged surface: 103.802  Volume: 203
  Hydrophobic surface: 305.996  Hydrophilic surface: 134.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.