MMsINC Database Search


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MMsINC code: MMs02815598

Type: Neutral
Formula: C₁₇H₁₃ClN₄O

SMILES:

Clc1ccc(cc1)C=1N2C(N(ON=1)c1ncccc1)C=CC=C2

InChI:

InChI=1/C17H13ClN4O/c18-14-9-7-13(8-10-14)17-20-23-22(15-5-1-3-11-19-15)16-6-2-4-12-21(16)17/h1-12,16H/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.559 kcal/mol

Physical Properties
Molecular Weight: 324.771 g/mol	logS: -3.99351	SlogP: 3.56	Reactive groups: 0

Topological Properties
Globularity: 0.0484401	Sterimol/B1: 2.50368	Sterimol/B2: 2.60786	Sterimol/B3: 4.03818
Sterimol/B4: 6.6287	Sterimol/L: 17.338

Surface and Volume Properties
Accessible surface: 535.834	Positive charged surface: 273.7	Negative charged surface: 262.134	Volume: 292.5
Hydrophobic surface: 491.723	Hydrophilic surface: 44.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.