MMsINC Database Search


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MMsINC code: MMs02959557

Type: Neutral
Formula: C₁₆H₁₄ClN₅

SMILES:

Clc1ccccc1C1n2ncnc2NC(C1)c1cccnc1

InChI:

InChI=1/C16H14ClN5/c17-13-6-2-1-5-12(13)15-8-14(11-4-3-7-18-9-11)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)=90.8958 kcal/mol

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

Topological Properties
Globularity: 0.208609	Sterimol/B1: 3.21907	Sterimol/B2: 4.35892	Sterimol/B3: 4.61014
Sterimol/B4: 5.52256	Sterimol/L: 13.4726

Surface and Volume Properties
Accessible surface: 498.752	Positive charged surface: 299.259	Negative charged surface: 199.493	Volume: 281
Hydrophobic surface: 387.48	Hydrophilic surface: 111.272

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.