MMsINC Database Search


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MMsINC code: MMs02095916

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1cn2c(N=C(C=C2C)C)c1C(=O)NC

InChI:

InChI=1/C17H16ClN3O/c1-10-8-11(2)21-9-14(12-4-6-13(18)7-5-12)15(16(21)20-10)17(22)19-3/h4-9H,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.071 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -4.53074	SlogP: 4.1349	Reactive groups: 0

Topological Properties
Globularity: 0.0706353	Sterimol/B1: 3.19809	Sterimol/B2: 3.3427	Sterimol/B3: 4.5783
Sterimol/B4: 6.56287	Sterimol/L: 15.8522

Surface and Volume Properties
Accessible surface: 563.899	Positive charged surface: 316.407	Negative charged surface: 247.492	Volume: 297.25
Hydrophobic surface: 493.892	Hydrophilic surface: 70.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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.