MMsINC Database Search


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MMsINC code: MMs02113025

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O(C)c1cc(ccc1)C=1NC(=O)C(=CC=1)C#N

InChI:

InChI=1/C13H10N2O2/c1-17-11-4-2-3-9(7-11)12-6-5-10(8-14)13(16)15-12/h2-7H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0387 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -3.19438	SlogP: 1.61588	Reactive groups: 0

Topological Properties
Globularity: 0.00519853	Sterimol/B1: 2.37466	Sterimol/B2: 2.37544	Sterimol/B3: 3.20889
Sterimol/B4: 5.56451	Sterimol/L: 15.2465

Surface and Volume Properties
Accessible surface: 434.157	Positive charged surface: 244.581	Negative charged surface: 189.576	Volume: 215.375
Hydrophobic surface: 288.43	Hydrophilic surface: 145.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.