MMsINC Database Search


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MMsINC code: MMs01734196

Type: Neutral
Formula: C₁₀H₇ClN₆

SMILES:

Clc1nc(nc(n1)NC#N)Nc1ccccc1

InChI:

InChI=1/C10H7ClN6/c11-8-15-9(13-6-12)17-10(16-8)14-7-4-2-1-3-5-7/h1-5H,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-37.9648 kcal/mol

Physical Properties
Molecular Weight: 246.661 g/mol	logS: -4.83982	SlogP: 2.16158	Reactive groups: 0

Topological Properties
Globularity: 0.0263517	Sterimol/B1: 2.72211	Sterimol/B2: 3.1624	Sterimol/B3: 4.37391
Sterimol/B4: 4.67255	Sterimol/L: 14.8893

Surface and Volume Properties
Accessible surface: 450.522	Positive charged surface: 220.265	Negative charged surface: 230.257	Volume: 211.25
Hydrophobic surface: 257.576	Hydrophilic surface: 192.946

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.