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PUBCHEM-ZINC02532867

 MMsINC code: MMs02896117
Type: Neutral
Formula: C13H15N3O2
SMILES:   o1cccc1C(=O)NCCNCc1cccnc1
InChI:   InChI=1/C13H15N3O2/c17-13(12-4-2-8-18-12)16-7-6-15-10-11-3-1-5-14-9-11/h1-5,8-9,15H,6-7,10H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -1.55928  SlogP: 1.4606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358897  Sterimol/B1: 2.62256  Sterimol/B2: 3.22758  Sterimol/B3: 4.09329
  Sterimol/B4: 4.5615  Sterimol/L: 18.2475 
 
 Surface and Volume Properties
  Accessible surface: 512.132  Positive charged surface: 343.045  Negative charged surface: 169.087  Volume: 242.375
  Hydrophobic surface: 413.43  Hydrophilic surface: 98.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02896118
PUBCHEM-ZINC02532867