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CHEMDIV-ZINC04918601

 MMsINC code: MMs00966985
Type: Neutral
Formula: C18H17N5O3
SMILES:   o1c2c(n3c(c2)C(=O)N(N=C3C)C(C(=O)NCc2cccnc2)C)cc1
InChI:   InChI=1/C18H17N5O3/c1-11(17(24)20-10-13-4-3-6-19-9-13)23-18(25)15-8-16-14(5-7-26-16)22(15)12(2)21-23/h3-9,11H,10H2,1-2H3,(H,20,24)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.366 g/mol  logS: -3.08904  SlogP: 2.2379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556777  Sterimol/B1: 2.18117  Sterimol/B2: 3.45534  Sterimol/B3: 4.60326
  Sterimol/B4: 7.18267  Sterimol/L: 19.694 
 
 Surface and Volume Properties
  Accessible surface: 601.507  Positive charged surface: 365.886  Negative charged surface: 235.622  Volume: 323.75
  Hydrophobic surface: 462.131  Hydrophilic surface: 139.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.