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IBS-ZINC02201310

 MMsINC code: MMs01800683
Type: Neutral
Formula: C15H18N4O2
SMILES:   O(CC)c1cc2c3ncnc(NCCOC)c3[nH]c2cc1
InChI:   InChI=1/C15H18N4O2/c1-3-21-10-4-5-12-11(8-10)13-14(19-12)15(18-9-17-13)16-6-7-20-2/h4-5,8-9,19H,3,6-7H2,1-2H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.335 g/mol  logS: -3.02107  SlogP: 2.5681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138009  Sterimol/B1: 2.85124  Sterimol/B2: 2.96128  Sterimol/B3: 3.99435
  Sterimol/B4: 6.11281  Sterimol/L: 18.5984 
 
 Surface and Volume Properties
  Accessible surface: 560.959  Positive charged surface: 428.426  Negative charged surface: 126.997  Volume: 278.125
  Hydrophobic surface: 416.773  Hydrophilic surface: 144.186
 
 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.