MMsINC Database Search


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MMsINC code: MMs01044509

Type: Neutral
Formula: C₁₆H₁₃ClN₄O

SMILES:

Clc1cc(NC(=O)c2ncn(n2)-c2ccccc2)ccc1C

InChI:

InChI=1/C16H13ClN4O/c1-11-7-8-12(9-14(11)17)19-16(22)15-18-10-21(20-15)13-5-3-2-4-6-13/h2-10H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4367 kcal/mol

Physical Properties
Molecular Weight: 312.76 g/mol	logS: -4.39782	SlogP: 3.48142	Reactive groups: 0

Topological Properties
Globularity: 0.00980339	Sterimol/B1: 2.54075	Sterimol/B2: 3.16367	Sterimol/B3: 3.9996
Sterimol/B4: 4.77981	Sterimol/L: 18.5014

Surface and Volume Properties
Accessible surface: 553.405	Positive charged surface: 281.734	Negative charged surface: 271.671	Volume: 283
Hydrophobic surface: 466.752	Hydrophilic surface: 86.653

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.