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NCID-ZINC01865841

 MMsINC code: MMs02375093
Type: Neutral
Formula: C10H13N5
SMILES:   [nH]1nnnc1-c1ncc(cc1)CCCC
InChI:   InChI=1/C10H13N5/c1-2-3-4-8-5-6-9(11-7-8)10-12-14-15-13-10/h5-7H,2-4H2,1H3,(H,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.249 g/mol  logS: -2.43791  SlogP: 1.60427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060804  Sterimol/B1: 2.17397  Sterimol/B2: 3.22413  Sterimol/B3: 3.98238
  Sterimol/B4: 4.33614  Sterimol/L: 15.1584 
 
 Surface and Volume Properties
  Accessible surface: 426.939  Positive charged surface: 260.258  Negative charged surface: 132.807  Volume: 199.5
  Hydrophobic surface: 304.003  Hydrophilic surface: 122.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02375094
NCID-ZINC01865841