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IBS-ZINC04808216

 MMsINC code: MMs01894693
Type: Neutral
Formula: C17H20N4O3
SMILES:   O1CCN(CC1)CCN1C=Nc2c([nH]c3c2cc(OC)cc3)C1=O
InChI:   InChI=1/C17H20N4O3/c1-23-12-2-3-14-13(10-12)15-16(19-14)17(22)21(11-18-15)5-4-20-6-8-24-9-7-20/h2-3,10-11,19H,4-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -2.66431  SlogP: 1.6243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312033  Sterimol/B1: 2.87616  Sterimol/B2: 3.25271  Sterimol/B3: 3.64071
  Sterimol/B4: 4.92882  Sterimol/L: 19.1042 
 
 Surface and Volume Properties
  Accessible surface: 576.537  Positive charged surface: 440.57  Negative charged surface: 129.308  Volume: 305.875
  Hydrophobic surface: 453.318  Hydrophilic surface: 123.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01894694
IBS-ZINC04808216