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IFLAB-ZINC05250472

 MMsINC code: MMs02082109
Type: Neutral
Formula: C10H18N7+
SMILES:   [NH+](CCNc1ncnc2n(nnc12)CC)(C)C
InChI:   InChI=1/C10H17N7/c1-4-17-10-8(14-15-17)9(12-7-13-10)11-5-6-16(2)3/h7H,4-6H2,1-3H3,(H,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=40.3544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.303 g/mol  logS: -1.02646  SlogP: -0.936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348135  Sterimol/B1: 2.279  Sterimol/B2: 3.12985  Sterimol/B3: 3.85482
  Sterimol/B4: 5.2667  Sterimol/L: 16.3996 
 
 Surface and Volume Properties
  Accessible surface: 490.404  Positive charged surface: 401.459  Negative charged surface: 88.9452  Volume: 238.125
  Hydrophobic surface: 276.533  Hydrophilic surface: 213.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02082110
IFLAB-ZINC05250472