MMsINC Database Search


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MMsINC code: MMs02856987

Type: Neutral
Formula: C₁₄H₉N₃

SMILES:

n1n(cc2c1cccc2)-c1ccccc1C#N

InChI:

InChI=1/C14H9N3/c15-9-11-5-2-4-8-14(11)17-10-12-6-1-3-7-13(12)16-17/h1-8,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5379 kcal/mol

Physical Properties
Molecular Weight: 219.247 g/mol	logS: -3.7364	SlogP: 2.89718	Reactive groups: 0

Topological Properties
Globularity: 9.3247e-07	Sterimol/B1: 2.09774	Sterimol/B2: 2.10192	Sterimol/B3: 3.30301
Sterimol/B4: 5.96215	Sterimol/L: 13.6682

Surface and Volume Properties
Accessible surface: 430.08	Positive charged surface: 203.719	Negative charged surface: 221.047	Volume: 215.125
Hydrophobic surface: 334.012	Hydrophilic surface: 96.068

Pharmacophoric Properties
Hydrogen bond donors: 0	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.