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ASINEX-ZINC00069347

 MMsINC code: MMs00068736
Type: Neutral
Formula: C12H16N5+
SMILES:   [NH2+]=C(Nc1nc(c2c(n1)c(cc(c2)C)C)C)N
InChI:   InChI=1/C12H15N5/c1-6-4-7(2)10-9(5-6)8(3)15-12(16-10)17-11(13)14/h4-5H,1-3H3,(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)=-73.0815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.295 g/mol  logS: -4.00961  SlogP: 0.04076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140194  Sterimol/B1: 2.39415  Sterimol/B2: 2.52167  Sterimol/B3: 4.12645
  Sterimol/B4: 5.92516  Sterimol/L: 14.2785 
 
 Surface and Volume Properties
  Accessible surface: 462.212  Positive charged surface: 331.366  Negative charged surface: 125.996  Volume: 228.125
  Hydrophobic surface: 293.791  Hydrophilic surface: 168.421
 
 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


MMs00068737
ASINEX-ZINC00069347