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CHEMDIV-ZINC06937167

 MMsINC code: MMs01065014
Type: Ionized
Formula: C16H20N5O2+
SMILES:   O=C1N(N=Cc2c1[nH]c1c2cccc1)CC(=O)NCC[NH+](C)C
InChI:   InChI=1/C16H19N5O2/c1-20(2)8-7-17-14(22)10-21-16(23)15-12(9-18-21)11-5-3-4-6-13(11)19-15/h3-6,9,19H,7-8,10H2,1-2H3,(H,17,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -2.27555  SlogP: -0.7817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577491  Sterimol/B1: 2.71273  Sterimol/B2: 4.1606  Sterimol/B3: 4.54372
  Sterimol/B4: 4.98894  Sterimol/L: 18.0432 
 
 Surface and Volume Properties
  Accessible surface: 587.613  Positive charged surface: 428.941  Negative charged surface: 153.458  Volume: 306.375
  Hydrophobic surface: 375.144  Hydrophilic surface: 212.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01065013
CHEMDIV-ZINC06937167