MMsINC Database Search


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MMsINC code: MMs00946346

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1nc2n(C=C(C=C2)C)c1Nc1cc2OCOc2cc1

InChI:

InChI=1/C21H16ClN3O2/c1-13-5-8-19-24-20(14-3-2-4-15(22)9-14)21(25(19)11-13)23-16-6-7-17-18(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)=112.102 kcal/mol

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

Topological Properties
Globularity: 0.147577	Sterimol/B1: 3.93901	Sterimol/B2: 4.7279	Sterimol/B3: 5.95632
Sterimol/B4: 7.65929	Sterimol/L: 13.7903

Surface and Volume Properties
Accessible surface: 616.676	Positive charged surface: 336.231	Negative charged surface: 280.445	Volume: 344.875
Hydrophobic surface: 537.673	Hydrophilic surface: 79.003

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.