MMsINC Database Search


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MMsINC code: MMs00627039

Type: Neutral
Formula: C₁₄H₁₄ClN₃O

SMILES:

Clc1ccccc1NC(=O)NCCc1ccncc1

InChI:

InChI=1/C14H14ClN3O/c15-12-3-1-2-4-13(12)18-14(19)17-10-7-11-5-8-16-9-6-11/h1-6,8-9H,7,10H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1259 kcal/mol

Physical Properties
Molecular Weight: 275.739 g/mol	logS: -2.73371	SlogP: 3.09917	Reactive groups: 0

Topological Properties
Globularity: 0.0443897	Sterimol/B1: 2.56013	Sterimol/B2: 3.57614	Sterimol/B3: 3.64355
Sterimol/B4: 6.52948	Sterimol/L: 16.3453

Surface and Volume Properties
Accessible surface: 515.629	Positive charged surface: 314.5	Negative charged surface: 201.129	Volume: 255.375
Hydrophobic surface: 442.614	Hydrophilic surface: 73.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.