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PUBCHEM-ZINC01626382

 MMsINC code: MMs02816702
Type: Neutral
Formula: C15H18N4O4
SMILES:   O=C1C=CN(c2c1ccc([N+](=O)[O-])c2)CC(=O)NCCN(C)C
InChI:   InChI=1/C15H18N4O4/c1-17(2)8-6-16-15(21)10-18-7-5-14(20)12-4-3-11(19(22)23)9-13(12)18/h3-5,7,9H,6,8,10H2,1-2H3,(H,16,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.333 g/mol  logS: -2.8993  SlogP: 0.789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0610816  Sterimol/B1: 2.24905  Sterimol/B2: 4.66203  Sterimol/B3: 5.14874
  Sterimol/B4: 6.45029  Sterimol/L: 15.9122 
 
 Surface and Volume Properties
  Accessible surface: 560.024  Positive charged surface: 355.515  Negative charged surface: 204.509  Volume: 291.125
  Hydrophobic surface: 387.509  Hydrophilic surface: 172.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02816703
PUBCHEM-ZINC01626382