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CHEMBLOCK-ZINC04629573

MMsINC code: MMs00567144

Type: Neutral
Formula: C10H11N5O
SMILES:   O=C(N)c1[nH]ncc1NCc1cccnc1
InChI:   InChI=1/C10H11N5O/c11-10(16)9-8(6-14-15-9)13-5-7-2-1-3-12-4-7/h1-4,6,13H,5H2,(H2,11,16)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.9507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.232 g/mol  logS: -0.53218  SlogP: 0.7821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756275  Sterimol/B1: 2.57947  Sterimol/B2: 3.67621  Sterimol/B3: 4.65074
  Sterimol/B4: 5.08626  Sterimol/L: 13.0856 
 
 Surface and Volume Properties
  Accessible surface: 422.566  Positive charged surface: 298.061  Negative charged surface: 124.505  Volume: 200.125
  Hydrophobic surface: 234.637  Hydrophilic surface: 187.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.