MMsINC Database Search


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MMsINC code: MMs00843684

Type: Neutral
Formula: C₁₆H₁₄ClN₅

SMILES:

Clc1ccc(cc1)C1n2ncnc2NC(C1)c1cccnc1

InChI:

InChI=1/C16H14ClN5/c17-13-5-3-11(4-6-13)15-8-14(12-2-1-7-18-9-12)21-16-19-10-20-22(15)16/h1-7,9-10,14-15H,8H2,(H,19,20,21)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8657 kcal/mol

Physical Properties
Molecular Weight: 311.776 g/mol	logS: -3.63815	SlogP: 3.6638	Reactive groups: 0

Topological Properties
Globularity: 0.198666	Sterimol/B1: 2.56234	Sterimol/B2: 3.71936	Sterimol/B3: 4.00404
Sterimol/B4: 7.10918	Sterimol/L: 14.6558

Surface and Volume Properties
Accessible surface: 515.273	Positive charged surface: 301.361	Negative charged surface: 213.911	Volume: 280.625
Hydrophobic surface: 402.442	Hydrophilic surface: 112.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.