MMsINC Database Search


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MMsINC code: MMs02300832

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1cc(C)c(\N=C\c2cc([N+](=O)[O-])ccc2)cc1C(C)C

InChI:

InChI=1/C17H18N2O3/c1-11(2)15-9-16(12(3)7-17(15)20)18-10-13-5-4-6-14(8-13)19(21)22/h4-11,20H,1-3H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6791 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -5.08928	SlogP: 4.48282	Reactive groups: 0

Topological Properties
Globularity: 0.0740246	Sterimol/B1: 2.3284	Sterimol/B2: 2.9211	Sterimol/B3: 4.28426
Sterimol/B4: 8.40802	Sterimol/L: 15.4852

Surface and Volume Properties
Accessible surface: 552.237	Positive charged surface: 307.817	Negative charged surface: 244.42	Volume: 290
Hydrophobic surface: 376.591	Hydrophilic surface: 175.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.