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SPECS-ZINC04115086

 MMsINC code: MMs03937362
Type: Neutral
Formula: C17H17N5
SMILES:   [nH]1nc(-c2ccc(cc2)C)c(N=Nc2ccccc2C)c1N
InChI:   InChI=1/C17H17N5/c1-11-7-9-13(10-8-11)15-16(17(18)22-20-15)21-19-14-6-4-3-5-12(14)2/h3-10H,1-2H3,(H3,18,20,22)/b21-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.358 g/mol  logS: -4.77543  SlogP: 4.69114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206015  Sterimol/B1: 2.71001  Sterimol/B2: 2.80644  Sterimol/B3: 3.60725
  Sterimol/B4: 8.20993  Sterimol/L: 14.9166 
 
 Surface and Volume Properties
  Accessible surface: 546.644  Positive charged surface: 315.562  Negative charged surface: 231.082  Volume: 291
  Hydrophobic surface: 448.026  Hydrophilic surface: 98.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.