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IFLAB-ZINC04941841

 MMsINC code: MMs02068992
Type: Neutral
Formula: C11H18N7+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(nnc12)C)CC
InChI:   InChI=1/C11H17N7/c1-3-17-4-6-18(7-5-17)11-9-10(12-8-13-11)16(2)15-14-9/h8H,3-7H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=69.2183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.314 g/mol  logS: -1.30625  SlogP: -1.1577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040924  Sterimol/B1: 2.82184  Sterimol/B2: 3.05992  Sterimol/B3: 3.37822
  Sterimol/B4: 5.93881  Sterimol/L: 15.3126 
 
 Surface and Volume Properties
  Accessible surface: 475.762  Positive charged surface: 395.329  Negative charged surface: 80.4333  Volume: 241.625
  Hydrophobic surface: 311.645  Hydrophilic surface: 164.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02068993
IFLAB-ZINC04941841