MMsINC Database Search


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MMsINC code: MMs02996763

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

OC(C\N=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H14N2O3/c18-15(11-16-10-12-4-2-1-3-5-12)13-6-8-14(9-7-13)17(19)20/h1-10,15,18H,11H2/b16-10+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5882 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.84135	SlogP: 2.8428	Reactive groups: 0

Topological Properties
Globularity: 0.0218809	Sterimol/B1: 3.10201	Sterimol/B2: 3.26789	Sterimol/B3: 3.63822
Sterimol/B4: 3.98342	Sterimol/L: 17.8606

Surface and Volume Properties
Accessible surface: 517.697	Positive charged surface: 261.718	Negative charged surface: 255.979	Volume: 255.25
Hydrophobic surface: 384.213	Hydrophilic surface: 133.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02996764
PUBCHEM-ZINC03122174