MMsINC Database Search


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MMsINC code: MMs03151574

Type: Neutral
Formula: C₁₅H₁₅ClN₄O

SMILES:

Clc1ccc(cc1)COc1ccccc1\C=N\N=C(N)N

InChI:

InChI=1/C15H15ClN4O/c16-13-7-5-11(6-8-13)10-21-14-4-2-1-3-12(14)9-19-20-15(17)18/h1-9H,10H2,(H4,17,18,20)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5282 kcal/mol

Physical Properties
Molecular Weight: 302.765 g/mol	logS: -4.47079	SlogP: 2.7927	Reactive groups: 0

Topological Properties
Globularity: 0.0771213	Sterimol/B1: 3.61748	Sterimol/B2: 3.61976	Sterimol/B3: 3.83989
Sterimol/B4: 6.48375	Sterimol/L: 15.2621

Surface and Volume Properties
Accessible surface: 525.681	Positive charged surface: 303.562	Negative charged surface: 222.119	Volume: 282.375
Hydrophobic surface: 388.399	Hydrophilic surface: 137.282

Pharmacophoric Properties
Hydrogen bond donors: 2	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.