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CHEMDIV-ZINC02366131

 MMsINC code: MMs00874549
Type: Tautomer
Formula: C18H19N7
SMILES:   n1cnc2n(ncc2c1NCCCn1ccnc1)-c1cc(ccc1)C
InChI:   InChI=1/C18H19N7/c1-14-4-2-5-15(10-14)25-18-16(11-23-25)17(21-12-22-18)20-6-3-8-24-9-7-19-13-24/h2,4-5,7,9-13H,3,6,8H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.399 g/mol  logS: -4.12881  SlogP: 3.08902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210299  Sterimol/B1: 2.43665  Sterimol/B2: 2.89342  Sterimol/B3: 4.04929
  Sterimol/B4: 6.91352  Sterimol/L: 20.3328 
 
 Surface and Volume Properties
  Accessible surface: 622.2  Positive charged surface: 451.646  Negative charged surface: 165.018  Volume: 325.625
  Hydrophobic surface: 502.668  Hydrophilic surface: 119.532
 
 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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Parent related molecule:


MMs00874548
CHEMDIV-ZINC02366131