MMsINC Database Search


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MMsINC code: MMs02224362

Type: Tautomer
Formula: C₁₄H₁₄ClN₅

SMILES:

Clc1nc(Nc2ccc(cc2C)C)c2n(cnc2n1)C

InChI:

InChI=1/C14H14ClN5/c1-8-4-5-10(9(2)6-8)17-13-11-12(16-7-20(11)3)18-14(15)19-13/h4-7H,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0882 kcal/mol

Physical Properties
Molecular Weight: 287.754 g/mol	logS: -5.26795	SlogP: 3.73634	Reactive groups: 1

Topological Properties
Globularity: 0.0353871	Sterimol/B1: 2.57852	Sterimol/B2: 3.03147	Sterimol/B3: 5.04832
Sterimol/B4: 6.15684	Sterimol/L: 14.3313

Surface and Volume Properties
Accessible surface: 500.181	Positive charged surface: 292.02	Negative charged surface: 208.161	Volume: 264
Hydrophobic surface: 425.113	Hydrophilic surface: 75.068

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

search links for this molecule:

Parent related molecule:

MMs02224361
NCID-ZINC01562382