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IBS-ZINC00545341

 MMsINC code: MMs01752236
Type: Neutral
Formula: C17H17N5
SMILES:   n1c(c2CCCc2nc1Nc1nc(c2c(n1)cccc2)C)C
InChI:   InChI=1/C17H17N5/c1-10-12-6-3-4-8-14(12)20-16(18-10)22-17-19-11(2)13-7-5-9-15(13)21-17/h3-4,6,8H,5,7,9H2,1-2H3,(H,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.358 g/mol  logS: -5.06145  SlogP: 3.26888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140002  Sterimol/B1: 2.42349  Sterimol/B2: 2.60839  Sterimol/B3: 2.87785
  Sterimol/B4: 7.60223  Sterimol/L: 15.5288 
 
 Surface and Volume Properties
  Accessible surface: 528.721  Positive charged surface: 354.447  Negative charged surface: 168.963  Volume: 284.25
  Hydrophobic surface: 441.506  Hydrophilic surface: 87.215
 
 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: no related molecules available.