MMsINC Database Search


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MMsINC code: MMs01736197

Type: Neutral
Formula: C₁₈H₁₀N₄O₃

SMILES:

O=C1N(c2c([nH]c3c2cccc3)C=C1C#N)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H10N4O3/c19-10-11-9-16-17(14-3-1-2-4-15(14)20-16)21(18(11)23)12-5-7-13(8-6-12)22(24)25/h1-9,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.352 kcal/mol

Physical Properties
Molecular Weight: 330.303 g/mol	logS: -5.55307	SlogP: 3.66138	Reactive groups: 0

Topological Properties
Globularity: 0.0940775	Sterimol/B1: 2.98673	Sterimol/B2: 3.62275	Sterimol/B3: 3.62359
Sterimol/B4: 10.8495	Sterimol/L: 13.1928

Surface and Volume Properties
Accessible surface: 523.033	Positive charged surface: 230.646	Negative charged surface: 288.104	Volume: 292
Hydrophobic surface: 312.791	Hydrophilic surface: 210.242

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.