MMsINC Database Search


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MMsINC code: MMs02828306

Type: Neutral
Formula: C₁₉H₁₂ClN₃

SMILES:

Clc1cc(ccc1)-c1n2Cc3ncccc3-c3c2c(n1)ccc3

InChI:

InChI=1/C19H12ClN3/c20-13-5-1-4-12(10-13)19-22-16-8-2-6-15-14-7-3-9-21-17(14)11-23(19)18(15)16/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3287 kcal/mol

Physical Properties
Molecular Weight: 317.779 g/mol	logS: -6.5621	SlogP: 5.0468	Reactive groups: 0

Topological Properties
Globularity: 0.00795112	Sterimol/B1: 2.13904	Sterimol/B2: 2.90309	Sterimol/B3: 5.51643
Sterimol/B4: 6.09381	Sterimol/L: 14.5988

Surface and Volume Properties
Accessible surface: 520.491	Positive charged surface: 256.629	Negative charged surface: 253.281	Volume: 290.5
Hydrophobic surface: 482.229	Hydrophilic surface: 38.262

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.