MMsINC Database Search


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MMsINC code: MMs02633387

Type: Neutral
Formula: C₁₆H₁₄ClN₅

SMILES:

Clc1ccc(cc1)C1n2nnnc2NC(C1)c1ccccc1

InChI:

InChI=1/C16H14ClN5/c17-13-8-6-12(7-9-13)15-10-14(11-4-2-1-3-5-11)18-16-19-20-21-22(15)16/h1-9,14-15H,10H2,(H,18,19,21)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1405 kcal/mol

Physical Properties
Molecular Weight: 311.776 g/mol	logS: -4.24837	SlogP: 3.6638	Reactive groups: 0

Topological Properties
Globularity: 0.188336	Sterimol/B1: 2.87095	Sterimol/B2: 3.60336	Sterimol/B3: 4.58395
Sterimol/B4: 6.4835	Sterimol/L: 14.6244

Surface and Volume Properties
Accessible surface: 514.366	Positive charged surface: 228.161	Negative charged surface: 252.994	Volume: 280.875
Hydrophobic surface: 437.501	Hydrophilic surface: 76.865

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.