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IBS-ZINC00539096

 MMsINC code: MMs01750305
Type: Neutral
Formula: C15H18N4O2
SMILES:   O(C(OC)CNc1ncnc2c1[nH]c1c2cc(cc1)C)C
InChI:   InChI=1/C15H18N4O2/c1-9-4-5-11-10(6-9)13-14(19-11)15(18-8-17-13)16-7-12(20-2)21-3/h4-6,8,12,19H,7H2,1-3H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.335 g/mol  logS: -3.14077  SlogP: 2.45032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398347  Sterimol/B1: 3.937  Sterimol/B2: 4.00572  Sterimol/B3: 4.01807
  Sterimol/B4: 6.32355  Sterimol/L: 16.2613 
 
 Surface and Volume Properties
  Accessible surface: 545.923  Positive charged surface: 412.61  Negative charged surface: 127.587  Volume: 277.375
  Hydrophobic surface: 430.867  Hydrophilic surface: 115.056
 
 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: no related molecules available.