MMsINC Database Search


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MMsINC code: MMs02125378

Type: Neutral
Formula: C₁₇H₁₄N₂

SMILES:

[nH]1c2c(c3c1cccc3)c(c1c(ccnc1)c2C)C

InChI:

InChI=1/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7195 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -4.77559	SlogP: 4.48614	Reactive groups: 0

Topological Properties
Globularity: 0.0108872	Sterimol/B1: 2.10448	Sterimol/B2: 2.5124	Sterimol/B3: 2.51966
Sterimol/B4: 7.65277	Sterimol/L: 14.1921

Surface and Volume Properties
Accessible surface: 449.81	Positive charged surface: 262.945	Negative charged surface: 163.773	Volume: 251.125
Hydrophobic surface: 419.11	Hydrophilic surface: 30.7

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