MMsINC Database Search


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MMsINC code: MMs00137043

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₂

SMILES:

Clc1cc(N2C(=O)C(NC2=O)Cc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C18H14ClN3O2/c19-12-4-3-5-13(9-12)22-17(23)16(21-18(22)24)8-11-10-20-15-7-2-1-6-14(11)15/h1-7,9-10,16,20H,8H2,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7699 kcal/mol

Physical Properties
Molecular Weight: 339.782 g/mol	logS: -4.71191	SlogP: 3.48877	Reactive groups: 0

Topological Properties
Globularity: 0.0325338	Sterimol/B1: 2.15745	Sterimol/B2: 3.02817	Sterimol/B3: 3.92054
Sterimol/B4: 6.02825	Sterimol/L: 17.2497

Surface and Volume Properties
Accessible surface: 555.959	Positive charged surface: 268.788	Negative charged surface: 283.018	Volume: 302.25
Hydrophobic surface: 425.775	Hydrophilic surface: 130.184

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.