MMsINC Database Search


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MMsINC code: MMs03122140

Type: Neutral
Formula: C₁₅H₁₁ClN₄O

SMILES:

Clc1cc(ccc1)C(=O)N\N=C/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H11ClN4O/c16-11-5-3-4-10(8-11)15(21)20-17-9-14-18-12-6-1-2-7-13(12)19-14/h1-9H,(H,18,19)(H,20,21)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2843 kcal/mol

Physical Properties
Molecular Weight: 298.733 g/mol	logS: -4.52396	SlogP: 2.9802	Reactive groups: 0

Topological Properties
Globularity: 0.00400866	Sterimol/B1: 2.38986	Sterimol/B2: 2.56936	Sterimol/B3: 3.67114
Sterimol/B4: 7.22846	Sterimol/L: 14.6955

Surface and Volume Properties
Accessible surface: 490.099	Positive charged surface: 246.391	Negative charged surface: 243.708	Volume: 264.25
Hydrophobic surface: 368.718	Hydrophilic surface: 121.381

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.