MMsINC Database Search


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MMsINC code: MMs03203276

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

Oc1cc2c3c(ccc2cc1)ccc1[nH]c(nc13)CC

InChI:

InChI=1/C17H14N2O/c1-2-15-18-14-8-6-11-4-3-10-5-7-12(20)9-13(10)16(11)17(14)19-15/h3-9,20H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3313 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -5.39245	SlogP: 4.13727	Reactive groups: 0

Topological Properties
Globularity: 0.0277226	Sterimol/B1: 2.4325	Sterimol/B2: 3.58855	Sterimol/B3: 4.02286
Sterimol/B4: 7.46262	Sterimol/L: 12.7478

Surface and Volume Properties
Accessible surface: 482.472	Positive charged surface: 293.333	Negative charged surface: 167.689	Volume: 254.625
Hydrophobic surface: 375.541	Hydrophilic surface: 106.931

Pharmacophoric Properties
Hydrogen bond donors: 3	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.