MMsINC Database Search


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MMsINC code: MMs00634347

Type: Neutral
Formula: C₁₄H₁₀N₂O₃

SMILES:

Oc1cc([N+](=O)[O-])cc2[nH]c(cc12)-c1ccccc1

InChI:

InChI=1/C14H10N2O3/c17-14-7-10(16(18)19)6-13-11(14)8-12(15-13)9-4-2-1-3-5-9/h1-8,15,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2203 kcal/mol

Physical Properties
Molecular Weight: 254.245 g/mol	logS: -4.49824	SlogP: 3.4487	Reactive groups: 0

Topological Properties
Globularity: 0.00174979	Sterimol/B1: 2.13451	Sterimol/B2: 2.21184	Sterimol/B3: 4.07402
Sterimol/B4: 4.86113	Sterimol/L: 15.5135

Surface and Volume Properties
Accessible surface: 460.638	Positive charged surface: 201.298	Negative charged surface: 253.711	Volume: 227.125
Hydrophobic surface: 308.529	Hydrophilic surface: 152.109

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.