MMsINC Database Search


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MMsINC code: MMs02260246

Type: Neutral
Formula: C₁₂H₁₀ClN₅

SMILES:

Clc1ccc(Nc2ncnc3ncn(c23)C)cc1

InChI:

InChI=1/C12H10ClN5/c1-18-7-16-11-10(18)12(15-6-14-11)17-9-4-2-8(13)3-5-9/h2-7H,1H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.465 kcal/mol

Physical Properties
Molecular Weight: 259.7 g/mol	logS: -4.03182	SlogP: 3.1195	Reactive groups: 0

Topological Properties
Globularity: 0.0119222	Sterimol/B1: 2.07298	Sterimol/B2: 2.49477	Sterimol/B3: 2.52853
Sterimol/B4: 7.35816	Sterimol/L: 14.6333

Surface and Volume Properties
Accessible surface: 452.144	Positive charged surface: 270.323	Negative charged surface: 181.821	Volume: 227.125
Hydrophobic surface: 353.653	Hydrophilic surface: 98.491

Pharmacophoric Properties
Hydrogen bond donors: 1	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.