MMsINC Database Search


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MMsINC code: MMs01735798

Type: Neutral
Formula: C₁₇H₁₂N₂

SMILES:

[nH]1c2c(c3c1cccc3)ccnc2-c1ccccc1

InChI:

InChI=1/C17H12N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-11,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5531 kcal/mol

Physical Properties
Molecular Weight: 244.297 g/mol	logS: -4.6585	SlogP: 4.3831	Reactive groups: 0

Topological Properties
Globularity: 0.021116	Sterimol/B1: 2.67155	Sterimol/B2: 2.76991	Sterimol/B3: 3.25904
Sterimol/B4: 6.98136	Sterimol/L: 14.261

Surface and Volume Properties
Accessible surface: 466.412	Positive charged surface: 251.155	Negative charged surface: 199.143	Volume: 245.75
Hydrophobic surface: 444.998	Hydrophilic surface: 21.414

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.