MMsINC Database Search


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MMsINC code: MMs00928352

Type: Neutral
Formula: C₁₀H₇ClN₄

SMILES:

Clc1cc2nc3n[nH]c(N)c3cc2cc1

InChI:

InChI=1/C10H7ClN4/c11-6-2-1-5-3-7-9(12)14-15-10(7)13-8(5)4-6/h1-4H,(H3,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1432 kcal/mol

Physical Properties
Molecular Weight: 218.647 g/mol	logS: -4.25963	SlogP: 2.3467	Reactive groups: 0

Topological Properties
Globularity: 8.45112e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09861	Sterimol/B3: 2.54612
Sterimol/B4: 5.53389	Sterimol/L: 13.1332

Surface and Volume Properties
Accessible surface: 385.582	Positive charged surface: 175.788	Negative charged surface: 197.85	Volume: 186.625
Hydrophobic surface: 231.728	Hydrophilic surface: 153.854

Pharmacophoric Properties
Hydrogen bond donors: 3	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.