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IBS-ZINC00493070

 MMsINC code: MMs01738864
Type: Neutral
Formula: C7H13N4+
SMILES:   [nH+]1cc(n(c1)C)\C=N\N(C)C
InChI:   InChI=1/C7H12N4/c1-10(2)9-5-7-4-8-6-11(7)3/h4-6H,1-3H3/p+1/b9-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.209 g/mol  logS: 0.11461  SlogP: 0.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900109  Sterimol/B1: 2.03443  Sterimol/B2: 3.16811  Sterimol/B3: 3.50101
  Sterimol/B4: 5.82514  Sterimol/L: 11.6484 
 
 Surface and Volume Properties
  Accessible surface: 378.429  Positive charged surface: 369.045  Negative charged surface: 9.38344  Volume: 164.375
  Hydrophobic surface: 254.083  Hydrophilic surface: 124.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01738865
IBS-ZINC00493070