MMsINC Database Search


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MMsINC code: MMs00946336

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1Nc1cc2OCOc2cc1

InChI:

InChI=1/C21H16ClN3O2/c1-13-2-9-19-24-20(14-3-5-15(22)6-4-14)21(25(19)11-13)23-16-7-8-17-18(10-16)27-12-26-17/h2-11,23H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.353 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -5.64882	SlogP: 5.5634	Reactive groups: 0

Topological Properties
Globularity: 0.140809	Sterimol/B1: 3.09917	Sterimol/B2: 4.68458	Sterimol/B3: 6.43078
Sterimol/B4: 7.51084	Sterimol/L: 15.0172

Surface and Volume Properties
Accessible surface: 620.071	Positive charged surface: 337.325	Negative charged surface: 282.746	Volume: 343.5
Hydrophobic surface: 541.355	Hydrophilic surface: 78.716

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.