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CHEMBRIDGE-ZINC00288882

 MMsINC code: MMs00601761
Type: Neutral
Formula: C12H16N5+
SMILES:   [NH2+]=C(Nc1nc(c2c(n1)cc(cc2)C)CC)N
InChI:   InChI=1/C12H15N5/c1-3-9-8-5-4-7(2)6-10(8)16-12(15-9)17-11(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-77.0747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.295 g/mol  logS: -4.05091  SlogP: -0.01371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382045  Sterimol/B1: 2.1482  Sterimol/B2: 2.49616  Sterimol/B3: 3.49953
  Sterimol/B4: 9.19421  Sterimol/L: 12.7552 
 
 Surface and Volume Properties
  Accessible surface: 464.58  Positive charged surface: 330.291  Negative charged surface: 130.74  Volume: 229.5
  Hydrophobic surface: 267.635  Hydrophilic surface: 196.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00601762
CHEMBRIDGE-ZINC00288882