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ASINEX-ZINC00810231

MMsINC code: MMs00174979

Type: Neutral
Formula: C10H10N4O2
SMILES:   O=C1Nc2c(N=C1NC(=O)N)cc(cc2)C
InChI:   InChI=1/C10H10N4O2/c1-5-2-3-6-7(4-5)12-8(9(15)13-6)14-10(11)16/h2-4H,1H3,(H,13,15)(H3,11,12,14,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.6647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.216 g/mol  logS: -2.84111  SlogP: 0.64542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00642237  Sterimol/B1: 2.10418  Sterimol/B2: 2.36587  Sterimol/B3: 2.51219
  Sterimol/B4: 6.3495  Sterimol/L: 12.9415 
 
 Surface and Volume Properties
  Accessible surface: 411.903  Positive charged surface: 258.038  Negative charged surface: 153.866  Volume: 192.625
  Hydrophobic surface: 201.009  Hydrophilic surface: 210.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.