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NCID-ZINC01673383

 MMsINC code: MMs02309289
Type: Neutral
Formula: C13H23N6+
SMILES:   [nH+]1c2nc(nc(N(CC)CC)c2[nH]c1)N(CC)CC
InChI:   InChI=1/C13H22N6/c1-5-18(6-2)12-10-11(15-9-14-10)16-13(17-12)19(7-3)8-4/h9H,5-8H2,1-4H3,(H,14,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.085667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.369 g/mol  logS: -3.52421  SlogP: 1.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12444  Sterimol/B1: 2.73753  Sterimol/B2: 4.32015  Sterimol/B3: 5.08574
  Sterimol/B4: 6.2125  Sterimol/L: 13.1255 
 
 Surface and Volume Properties
  Accessible surface: 510.422  Positive charged surface: 428.995  Negative charged surface: 81.4266  Volume: 278.625
  Hydrophobic surface: 298.878  Hydrophilic surface: 211.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02309290
NCID-ZINC01673383