MMsINC Database Search


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MMsINC code: MMs02648643

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(C)c1cc(\N=C\c2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C17H14N2O/c1-12(20)13-5-4-6-15(9-13)18-10-14-11-19-17-8-3-2-7-16(14)17/h2-11,19H,1H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.302 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -3.91179	SlogP: 4.1211	Reactive groups: 0

Topological Properties
Globularity: 0.0304297	Sterimol/B1: 2.37526	Sterimol/B2: 3.55515	Sterimol/B3: 3.56935
Sterimol/B4: 5.77745	Sterimol/L: 15.8031

Surface and Volume Properties
Accessible surface: 515.23	Positive charged surface: 277.869	Negative charged surface: 230.313	Volume: 265.125
Hydrophobic surface: 411.107	Hydrophilic surface: 104.123

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.