MMsINC Database Search


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MMsINC code: MMs01430476

Type: Neutral
Formula: C₁₄H₁₁Cl₂N₅

SMILES:

Clc1cc(Cl)ccc1CNc1nnnn1-c1ccccc1

InChI:

InChI=1/C14H11Cl2N5/c15-11-7-6-10(13(16)8-11)9-17-14-18-19-20-21(14)12-4-2-1-3-5-12/h1-8H,9H2,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8739 kcal/mol

Physical Properties
Molecular Weight: 320.183 g/mol	logS: -4.68801	SlogP: 3.8476	Reactive groups: 0

Topological Properties
Globularity: 0.104683	Sterimol/B1: 2.50107	Sterimol/B2: 3.21129	Sterimol/B3: 4.92963
Sterimol/B4: 7.89359	Sterimol/L: 14.4711

Surface and Volume Properties
Accessible surface: 532.042	Positive charged surface: 192.498	Negative charged surface: 305.903	Volume: 274.625
Hydrophobic surface: 476.992	Hydrophilic surface: 55.05

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.