MMsINC Database Search


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MMsINC code: MMs01737061

Type: Neutral
Formula: C₁₇H₁₂N₂

SMILES:

[nH]1c2c(cc1-c1c3c(ncc1)cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3548 kcal/mol

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

Topological Properties
Globularity: 0.0308788	Sterimol/B1: 2.41123	Sterimol/B2: 3.16696	Sterimol/B3: 4.79794
Sterimol/B4: 5.07118	Sterimol/L: 14.402

Surface and Volume Properties
Accessible surface: 469.908	Positive charged surface: 259.107	Negative charged surface: 199.266	Volume: 243.375
Hydrophobic surface: 433.109	Hydrophilic surface: 36.799

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.