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IBS-ZINC06759580

 MMsINC code: MMs01969865
Type: Neutral
Formula: C15H17N5O
SMILES:   o1c2c(ncnc2N2CCNCC2)c2c1nc(cc2C)C
InChI:   InChI=1/C15H17N5O/c1-9-7-10(2)19-15-11(9)12-13(21-15)14(18-8-17-12)20-5-3-16-4-6-20/h7-8,16H,3-6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.335 g/mol  logS: -3.99667  SlogP: 1.79744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291033  Sterimol/B1: 2.92363  Sterimol/B2: 3.28069  Sterimol/B3: 3.37181
  Sterimol/B4: 7.2903  Sterimol/L: 14.6472 
 
 Surface and Volume Properties
  Accessible surface: 515.17  Positive charged surface: 408.355  Negative charged surface: 101.277  Volume: 269.375
  Hydrophobic surface: 378.754  Hydrophilic surface: 136.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01969866
IBS-ZINC06759580