MMsINC Database Search


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MMsINC code: MMs01005468

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

O=C1N(C(=O)c2c1ccnc2)c1ccc(cc1)C

InChI:

InChI=1/C14H10N2O2/c1-9-2-4-10(5-3-9)16-13(17)11-6-7-15-8-12(11)14(16)18/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8526 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -2.97437	SlogP: 2.19062	Reactive groups: 0

Topological Properties
Globularity: 0.00452198	Sterimol/B1: 2.10188	Sterimol/B2: 2.51209	Sterimol/B3: 3.86814
Sterimol/B4: 4.14057	Sterimol/L: 14.6735

Surface and Volume Properties
Accessible surface: 435.857	Positive charged surface: 263.62	Negative charged surface: 172.238	Volume: 221
Hydrophobic surface: 350.532	Hydrophilic surface: 85.325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.