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PUBCHEM-ZINC03031027

 MMsINC code: MMs02983115
Type: Neutral
Formula: C15H15N5O
SMILES:   o1c2c(nc1-c1cnc(nc1)N1CCNCC1)cccc2
InChI:   InChI=1/C15H15N5O/c1-2-4-13-12(3-1)19-14(21-13)11-9-17-15(18-10-11)20-7-5-16-6-8-20/h1-4,9-10,16H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.319 g/mol  logS: -4.04834  SlogP: 1.6944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144235  Sterimol/B1: 2.77486  Sterimol/B2: 3.15171  Sterimol/B3: 3.20634
  Sterimol/B4: 4.6323  Sterimol/L: 17.4027 
 
 Surface and Volume Properties
  Accessible surface: 524.462  Positive charged surface: 405.88  Negative charged surface: 118.582  Volume: 265
  Hydrophobic surface: 420.278  Hydrophilic surface: 104.184
 
 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


MMs02983116
PUBCHEM-ZINC03031027