MMsINC Database Search


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MMsINC code: MMs00789958

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1cc2c(NC(=O)C(/C(=N\N)/C)=C2c2ccccc2)cc1

InChI:

InChI=1/C17H14ClN3O/c1-10(21-19)15-16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)20-17(15)22/h2-9H,19H2,1H3,(H,20,22)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5676 kcal/mol

Physical Properties
Molecular Weight: 311.772 g/mol	logS: -5.25596	SlogP: 3.24589	Reactive groups: 0

Topological Properties
Globularity: 0.128855	Sterimol/B1: 2.57613	Sterimol/B2: 3.26618	Sterimol/B3: 4.44661
Sterimol/B4: 7.77522	Sterimol/L: 12.8235

Surface and Volume Properties
Accessible surface: 518.588	Positive charged surface: 273.985	Negative charged surface: 244.603	Volume: 287.25
Hydrophobic surface: 383.744	Hydrophilic surface: 134.844

Pharmacophoric Properties
Hydrogen bond donors: 2	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.