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NCID-ZINC01733837

 MMsINC code: MMs02356209
Type: Neutral
Formula: C13H19N3O4
SMILES:   Oc1cc([N+](=O)[O-])ccc1C(=O)NCCN(CC)CC
InChI:   InChI=1/C13H19N3O4/c1-3-15(4-2)8-7-14-13(18)11-6-5-10(16(19)20)9-12(11)17/h5-6,9,17H,3-4,7-8H2,1-2H3,(H,14,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.312 g/mol  logS: -2.5116  SlogP: 1.372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376435  Sterimol/B1: 2.32839  Sterimol/B2: 2.41123  Sterimol/B3: 4.48306
  Sterimol/B4: 6.57678  Sterimol/L: 16.8683 
 
 Surface and Volume Properties
  Accessible surface: 531.754  Positive charged surface: 325.174  Negative charged surface: 206.579  Volume: 264.375
  Hydrophobic surface: 325.195  Hydrophilic surface: 206.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02356210
NCID-ZINC01733837