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IBS-ZINC00240898

 MMsINC code: MMs01733496
Type: Neutral
Formula: C13H18N4O
SMILES:   O(C)c1cc2nc([nH]c2cc1)N1CCN(CC1)C
InChI:   InChI=1/C13H18N4O/c1-16-5-7-17(8-6-16)13-14-11-4-3-10(18-2)9-12(11)15-13/h3-4,9H,5-8H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.314 g/mol  logS: -2.43084  SlogP: 1.3233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023753  Sterimol/B1: 2.62264  Sterimol/B2: 3.33439  Sterimol/B3: 3.55369
  Sterimol/B4: 4.28372  Sterimol/L: 16.6101 
 
 Surface and Volume Properties
  Accessible surface: 485.486  Positive charged surface: 403.58  Negative charged surface: 81.9055  Volume: 242.75
  Hydrophobic surface: 415.369  Hydrophilic surface: 70.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01733497
IBS-ZINC00240898