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IBS-ZINC04808740

 MMsINC code: MMs01894841
Type: Neutral
Formula: C16H18N4O
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cccc1)CCN1CCCC1
InChI:   InChI=1/C16H18N4O/c21-16-15-14(12-5-1-2-6-13(12)18-15)17-11-20(16)10-9-19-7-3-4-8-19/h1-2,5-6,11,18H,3-4,7-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -2.87483  SlogP: 2.3793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370171  Sterimol/B1: 2.78217  Sterimol/B2: 2.9283  Sterimol/B3: 3.95357
  Sterimol/B4: 4.80976  Sterimol/L: 17.0326 
 
 Surface and Volume Properties
  Accessible surface: 530.164  Positive charged surface: 365.825  Negative charged surface: 158.496  Volume: 275.875
  Hydrophobic surface: 427.562  Hydrophilic surface: 102.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01894842
IBS-ZINC04808740