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ASINEX-ZINC00839390

 MMsINC code: MMs00187472
Type: Neutral
Formula: C19H17N5O3
SMILES:   OC1CN(c2n(c3c(n2)N(C)C(=O)NC3=O)C1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H17N5O3/c1-22-16-15(17(26)21-19(22)27)24-10-14(25)9-23(18(24)20-16)13-7-6-11-4-2-3-5-12(11)8-13/h2-8,14,25H,9-10H2,1H3,(H,21,26,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.377 g/mol  logS: -4.97151  SlogP: 2.1149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247056  Sterimol/B1: 2.35199  Sterimol/B2: 2.56611  Sterimol/B3: 3.41058
  Sterimol/B4: 10.1492  Sterimol/L: 15.3316 
 
 Surface and Volume Properties
  Accessible surface: 572.793  Positive charged surface: 356.619  Negative charged surface: 204.095  Volume: 322.125
  Hydrophobic surface: 376.166  Hydrophilic surface: 196.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.