MMsINC Database Search


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MMsINC code: MMs02699777

Type: Neutral
Formula: C₁₇H₁₁N₃O₃

SMILES:

O=C1N(c2c([nH]c3c2cccc3)C=C1[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C17H11N3O3/c21-17-15(20(22)23)10-14-16(12-8-4-5-9-13(12)18-14)19(17)11-6-2-1-3-7-11/h1-10,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.533 kcal/mol

Physical Properties
Molecular Weight: 305.293 g/mol	logS: -5.20214	SlogP: 3.4638	Reactive groups: 1

Topological Properties
Globularity: 0.112531	Sterimol/B1: 2.80848	Sterimol/B2: 3.62253	Sterimol/B3: 3.62367
Sterimol/B4: 8.97779	Sterimol/L: 12.8328

Surface and Volume Properties
Accessible surface: 494.592	Positive charged surface: 231.647	Negative charged surface: 258.476	Volume: 271.125
Hydrophobic surface: 355.31	Hydrophilic surface: 139.282

Pharmacophoric Properties
Hydrogen bond donors: 1	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.