MMsINC Database Search


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MMsINC code: MMs03937857

Type: Neutral
Formula: C₁₅H₁₄ClN₃O

SMILES:

ClC=1N=C(NCCC#C)C(=O)N(C=1)Cc1ccccc1

InChI:

InChI=1/C15H14ClN3O/c1-2-3-9-17-14-15(20)19(11-13(16)18-14)10-12-7-5-4-6-8-12/h1,4-8,11H,3,9-10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.754 kcal/mol

Physical Properties
Molecular Weight: 287.75 g/mol	logS: -3.80113	SlogP: 2.45321	Reactive groups: 0

Topological Properties
Globularity: 0.0805679	Sterimol/B1: 2.41504	Sterimol/B2: 4.23754	Sterimol/B3: 4.89798
Sterimol/B4: 6.43581	Sterimol/L: 16.2895

Surface and Volume Properties
Accessible surface: 538.513	Positive charged surface: 274.267	Negative charged surface: 264.245	Volume: 273.875
Hydrophobic surface: 446.625	Hydrophilic surface: 91.888

Pharmacophoric Properties
Hydrogen bond donors: 1	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.