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IBS-ZINC03882787

 MMsINC code: MMs01871958
Type: Neutral
Formula: C9H15N4+
SMILES:   [NH2+]1CCCN(CC1)c1ncccn1
InChI:   InChI=1/C9H14N4/c1-4-11-9(12-5-1)13-7-2-3-10-6-8-13/h1,4-5,10H,2-3,6-8H2/p+1

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Potential Energy
Epot(MMFF94)=9.5321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.247 g/mol  logS: -0.91005  SlogP: -0.7499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195052  Sterimol/B1: 2.82675  Sterimol/B2: 3.80881  Sterimol/B3: 3.95957
  Sterimol/B4: 3.97278  Sterimol/L: 10.9791 
 
 Surface and Volume Properties
  Accessible surface: 376.905  Positive charged surface: 342.362  Negative charged surface: 34.5429  Volume: 186.125
  Hydrophobic surface: 298.641  Hydrophilic surface: 78.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01871959
IBS-ZINC03882787