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CHEMSTAR-ZINC04014027

 MMsINC code: MMs01086339
Type: Neutral
Formula: C16H22N6+2
SMILES:   [NH2+]=C(NCCNC(=[NH2+])c1cc(N)ccc1)c1cc(N)ccc1
InChI:   InChI=1/C16H20N6/c17-13-5-1-3-11(9-13)15(19)21-7-8-22-16(20)12-4-2-6-14(18)10-12/h1-6,9-10H,7-8,17-18H2,(H2,19,21)(H2,20,22)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.394 g/mol  logS: -3.26598  SlogP: -2.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027708  Sterimol/B1: 2.52375  Sterimol/B2: 2.60003  Sterimol/B3: 3.66177
  Sterimol/B4: 6.2994  Sterimol/L: 19.7387 
 
 Surface and Volume Properties
  Accessible surface: 601.498  Positive charged surface: 433.15  Negative charged surface: 168.348  Volume: 308
  Hydrophobic surface: 342.619  Hydrophilic surface: 258.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01086340
CHEMSTAR-ZINC04014027