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NCID-ZINC01620760

 MMsINC code: MMs02268817
Type: Neutral
Formula: C13H20N5+
SMILES:   [NH2+]=C(N\N=C/1\NCC(CC\1)(C)c1ccccc1)N
InChI:   InChI=1/C13H19N5/c1-13(10-5-3-2-4-6-10)8-7-11(16-9-13)17-18-12(14)15/h2-6H,7-9H2,1H3,(H,16,17)(H4,14,15,18)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.09669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.338 g/mol  logS: -2.40418  SlogP: -0.6954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072528  Sterimol/B1: 1.969  Sterimol/B2: 3.69964  Sterimol/B3: 4.11926
  Sterimol/B4: 5.20167  Sterimol/L: 16.1206 
 
 Surface and Volume Properties
  Accessible surface: 494.509  Positive charged surface: 367.253  Negative charged surface: 127.256  Volume: 254.125
  Hydrophobic surface: 293.945  Hydrophilic surface: 200.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs02268818
NCID-ZINC01620760