MMsINC Database Search


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MMsINC code: MMs00279058

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)C1=NN(CCC(=O)N)C(=O)c2c1cccc2

InChI:

InChI=1/C17H14ClN3O2/c18-12-7-5-11(6-8-12)16-13-3-1-2-4-14(13)17(23)21(20-16)10-9-15(19)22/h1-8H,9-10H2,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2576 kcal/mol

Physical Properties
Molecular Weight: 327.771 g/mol	logS: -4.74813	SlogP: 2.4236	Reactive groups: 0

Topological Properties
Globularity: 0.0785987	Sterimol/B1: 3.21517	Sterimol/B2: 3.37727	Sterimol/B3: 3.41423
Sterimol/B4: 9.21826	Sterimol/L: 15.2701

Surface and Volume Properties
Accessible surface: 553.989	Positive charged surface: 292.709	Negative charged surface: 261.28	Volume: 293.625
Hydrophobic surface: 406.571	Hydrophilic surface: 147.418

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.