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KEYORGANICS-ZINC00168814

 MMsINC code: MMs02093064
Type: Ionized
Formula: C10H17N4+
SMILES:   [NH+]1(CCN(CC1)c1ncccc1N)C
InChI:   InChI=1/C10H16N4/c1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10/h2-4H,5-8,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.274 g/mol  logS: -0.10863  SlogP: -1.0015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879878  Sterimol/B1: 2.93241  Sterimol/B2: 3.86981  Sterimol/B3: 4.04981
  Sterimol/B4: 4.10774  Sterimol/L: 12.966 
 
 Surface and Volume Properties
  Accessible surface: 410.826  Positive charged surface: 359.333  Negative charged surface: 51.4926  Volume: 204.875
  Hydrophobic surface: 298.818  Hydrophilic surface: 112.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02093062
KEYORGANICS-ZINC00168814