MMsINC Database Search


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MMsINC code: MMs02818223

Type: Neutral
Formula: C₁₆H₁₀ClN₃O

SMILES:

Clc1ccc(cc1)-c1onc(c1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H10ClN3O/c17-11-7-5-10(6-8-11)15-9-14(20-21-15)16-18-12-3-1-2-4-13(12)19-16/h1-9H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7395 kcal/mol

Physical Properties
Molecular Weight: 295.729 g/mol	logS: -6.23486	SlogP: 4.5383	Reactive groups: 0

Topological Properties
Globularity: 3.34802e-07	Sterimol/B1: 2.09969	Sterimol/B2: 2.10186	Sterimol/B3: 3.85603
Sterimol/B4: 4.26142	Sterimol/L: 18.4312

Surface and Volume Properties
Accessible surface: 527.165	Positive charged surface: 237.014	Negative charged surface: 290.151	Volume: 262.5
Hydrophobic surface: 451.037	Hydrophilic surface: 76.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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.