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PUBCHEM-ZINC06896368

 MMsINC code: MMs03893937
Type: Neutral
Formula: C18H17N5O3
SMILES:   o1nc2cc(ccc2n1)C(=O)N1N(CCC1)C(=O)CCc1cccnc1
InChI:   InChI=1/C18H17N5O3/c24-17(7-4-13-3-1-8-19-12-13)22-9-2-10-23(22)18(25)14-5-6-15-16(11-14)21-26-20-15/h1,3,5-6,8,11-12H,2,4,7,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.366 g/mol  logS: -2.86193  SlogP: 1.84007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113671  Sterimol/B1: 3.12791  Sterimol/B2: 4.29082  Sterimol/B3: 4.66935
  Sterimol/B4: 7.59995  Sterimol/L: 13.6105 
 
 Surface and Volume Properties
  Accessible surface: 581.906  Positive charged surface: 378.181  Negative charged surface: 203.725  Volume: 315.5
  Hydrophobic surface: 414.277  Hydrophilic surface: 167.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.