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NCID-ZINC01694528

 MMsINC code: MMs02325708
Type: Neutral
Formula: C13H20N5O+
SMILES:   O1C(CCC1n1c2ncnc([N+](C)(C)C)c2nc1)C
InChI:   InChI=1/C13H20N5O/c1-9-5-6-10(19-9)17-8-16-11-12(17)14-7-15-13(11)18(2,3)4/h7-10H,5-6H2,1-4H3/q+1/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.337 g/mol  logS: -2.3772  SlogP: 1.816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664385  Sterimol/B1: 2.2331  Sterimol/B2: 3.09546  Sterimol/B3: 3.99492
  Sterimol/B4: 6.42931  Sterimol/L: 15.1728 
 
 Surface and Volume Properties
  Accessible surface: 495.525  Positive charged surface: 438.822  Negative charged surface: 56.7031  Volume: 260.75
  Hydrophobic surface: 359.097  Hydrophilic surface: 136.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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: no related molecules available.