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NCID-ZINC01763164

 MMsINC code: MMs02368396
Type: Neutral
Formula: C12H15N5
SMILES:   n1cnc2nccnc2c1NC1CCCCC1
InChI:   InChI=1/C12H15N5/c1-2-4-9(5-3-1)17-12-10-11(15-8-16-12)14-7-6-13-10/h6-9H,1-5H2,(H,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.287 g/mol  logS: -2.40286  SlogP: 2.1644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723919  Sterimol/B1: 2.51033  Sterimol/B2: 2.90395  Sterimol/B3: 3.54337
  Sterimol/B4: 6.69276  Sterimol/L: 14.2229 
 
 Surface and Volume Properties
  Accessible surface: 443.714  Positive charged surface: 364.012  Negative charged surface: 79.7016  Volume: 222.625
  Hydrophobic surface: 331.233  Hydrophilic surface: 112.481
 
 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.