MMsINC Database Search


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MMsINC code: MMs01948044

Type: Neutral
Formula: C₁₄H₁₄ClN₃O

SMILES:

Clc1cc(NC(=O)c2n[nH]c3c2CCCC3)ccc1

InChI:

InChI=1/C14H14ClN3O/c15-9-4-3-5-10(8-9)16-14(19)13-11-6-1-2-7-12(11)17-18-13/h3-5,8H,1-2,6-7H2,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.657 kcal/mol

Physical Properties
Molecular Weight: 275.739 g/mol	logS: -3.76693	SlogP: 3.19414	Reactive groups: 0

Topological Properties
Globularity: 0.0325925	Sterimol/B1: 2.72084	Sterimol/B2: 3.69315	Sterimol/B3: 3.76994
Sterimol/B4: 5.63405	Sterimol/L: 15.094

Surface and Volume Properties
Accessible surface: 494.502	Positive charged surface: 301.717	Negative charged surface: 192.786	Volume: 251.25
Hydrophobic surface: 390.044	Hydrophilic surface: 104.458

Pharmacophoric Properties
Hydrogen bond donors: 3	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.