MMsINC Database Search


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MMsINC code: MMs02536680

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O\N=C(\C)/c1cc2n(c3c(c2cc1)cccc3)C

InChI:

InChI=1/C15H14N2O/c1-10(16-18)11-7-8-13-12-5-3-4-6-14(12)17(2)15(13)9-11/h3-9,18H,1-2H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2984 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.54296	SlogP: 3.8889	Reactive groups: 0

Topological Properties
Globularity: 0.00867146	Sterimol/B1: 2.09856	Sterimol/B2: 2.51218	Sterimol/B3: 3.28336
Sterimol/B4: 5.85409	Sterimol/L: 14.4145

Surface and Volume Properties
Accessible surface: 464.024	Positive charged surface: 271.051	Negative charged surface: 181.258	Volume: 238.375
Hydrophobic surface: 388.804	Hydrophilic surface: 75.22

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.