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NCID-ZINC01690396

 MMsINC code: MMs02322722
Type: Neutral
Formula: C10H15N5
SMILES:   n1cnc2n(cnc2c1N)CCCCC
InChI:   InChI=1/C10H15N5/c1-2-3-4-5-15-7-14-8-9(11)12-6-13-10(8)15/h6-7H,2-5H2,1H3,(H2,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.265 g/mol  logS: -2.95751  SlogP: 1.8651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550725  Sterimol/B1: 2.75946  Sterimol/B2: 3.60003  Sterimol/B3: 4.28514
  Sterimol/B4: 4.90333  Sterimol/L: 14.6604 
 
 Surface and Volume Properties
  Accessible surface: 434.791  Positive charged surface: 352.252  Negative charged surface: 82.5391  Volume: 207.375
  Hydrophobic surface: 257.273  Hydrophilic surface: 177.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.