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CHEMBRIDGE-ZINC00073108

 MMsINC code: MMs00586160
Type: Ionized
Formula: C10H16N5+
SMILES:   [NH2+]=C(NC(Nc1ccc(cc1C)C)=N)N
InChI:   InChI=1/C10H15N5/c1-6-3-4-8(7(2)5-6)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-69.9084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.273 g/mol  logS: -2.77423  SlogP: -0.68649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357659  Sterimol/B1: 2.6254  Sterimol/B2: 2.83054  Sterimol/B3: 3.21222
  Sterimol/B4: 5.45885  Sterimol/L: 14.4694 
 
 Surface and Volume Properties
  Accessible surface: 442.154  Positive charged surface: 314.254  Negative charged surface: 127.9  Volume: 212.25
  Hydrophobic surface: 252.121  Hydrophilic surface: 190.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00586158
CHEMBRIDGE-ZINC00073108