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ASINEX-ZINC00075463

 MMsINC code: MMs00069969
Type: Neutral
Formula: C12H16N5+
SMILES:   [NH2+]=C(Nc1nc(c2cc(C)c(cc2n1)C)C)N
InChI:   InChI=1/C12H15N5/c1-6-4-9-8(3)15-12(17-11(13)14)16-10(9)5-7(6)2/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)=-73.4191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.295 g/mol  logS: -4.32306  SlogP: 0.04076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121486  Sterimol/B1: 2.38074  Sterimol/B2: 2.38137  Sterimol/B3: 3.87887
  Sterimol/B4: 5.43855  Sterimol/L: 14.0508 
 
 Surface and Volume Properties
  Accessible surface: 460.497  Positive charged surface: 319.72  Negative charged surface: 135.654  Volume: 231
  Hydrophobic surface: 282.291  Hydrophilic surface: 178.206
 
 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


MMs00069970
ASINEX-ZINC00075463