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NIH-ZINC00203311

 MMsINC code: MMs02520397
Type: Ionized
Formula: C14H20N5O2+
SMILES:   O(C)c1cc2c(nc(nc2N)N2CC[NH2+]CC2)cc1OC
InChI:   InChI=1/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.347 g/mol  logS: -2.68786  SlogP: -0.3874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315919  Sterimol/B1: 2.77659  Sterimol/B2: 3.41318  Sterimol/B3: 3.74966
  Sterimol/B4: 7.22683  Sterimol/L: 15.3254 
 
 Surface and Volume Properties
  Accessible surface: 539.303  Positive charged surface: 478.89  Negative charged surface: 55.201  Volume: 277.25
  Hydrophobic surface: 357.234  Hydrophilic surface: 182.069
 
 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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Parent related molecule:


MMs02520396
NIH-ZINC00203311