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ASINEX-ZINC00069453

 MMsINC code: MMs00068752
Type: Neutral
Formula: C12H20N5+
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)N1CCCCC1
InChI:   InChI=1/C12H19N5/c1-9-8-10(2)15-12(14-9)16-11(13)17-6-4-3-5-7-17/h8H,3-7H2,1-2H3,(H2,13,14,15,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-77.0011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.327 g/mol  logS: -2.3841  SlogP: 0.10634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407483  Sterimol/B1: 2.22058  Sterimol/B2: 2.76113  Sterimol/B3: 3.34305
  Sterimol/B4: 7.34695  Sterimol/L: 13.6539 
 
 Surface and Volume Properties
  Accessible surface: 487.563  Positive charged surface: 380.206  Negative charged surface: 107.357  Volume: 243.5
  Hydrophobic surface: 406.1  Hydrophilic surface: 81.463
 
 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


MMs00068753
ASINEX-ZINC00069453