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IBS-ZINC05157036

 MMsINC code: MMs01925479
Type: Neutral
Formula: C15H19N5O
SMILES:   O(C)c1cc2c3ncnc(NCCN(C)C)c3[nH]c2cc1
InChI:   InChI=1/C15H19N5O/c1-20(2)7-6-16-15-14-13(17-9-18-15)11-8-10(21-3)4-5-12(11)19-14/h4-5,8-9,19H,6-7H2,1-3H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.351 g/mol  logS: -2.44911  SlogP: 2.0932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161909  Sterimol/B1: 2.41711  Sterimol/B2: 2.77838  Sterimol/B3: 3.76236
  Sterimol/B4: 6.9867  Sterimol/L: 18.9257 
 
 Surface and Volume Properties
  Accessible surface: 547.415  Positive charged surface: 440.993  Negative charged surface: 100.758  Volume: 281.125
  Hydrophobic surface: 430.146  Hydrophilic surface: 117.269
 
 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


MMs01925480
IBS-ZINC05157036