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NCID-ZINC01562337

 MMsINC code: MMs02224320
Type: Neutral
Formula: C9H13N5
SMILES:   n1c(nc2n(ncc2c1NCC)C)C
InChI:   InChI=1/C9H13N5/c1-4-10-8-7-5-11-14(3)9(7)13-6(2)12-8/h5H,4H2,1-3H3,(H,10,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -1.65619  SlogP: 1.46272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283892  Sterimol/B1: 2.37454  Sterimol/B2: 2.51273  Sterimol/B3: 3.80947
  Sterimol/B4: 5.9967  Sterimol/L: 12.8594 
 
 Surface and Volume Properties
  Accessible surface: 419.424  Positive charged surface: 333.3  Negative charged surface: 80.1412  Volume: 192
  Hydrophobic surface: 330.367  Hydrophilic surface: 89.057
 
 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.