MMsINC Database Search


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MMsINC code: MMs01433290

Type: Neutral
Formula: C₁₇H₁₂ClN₅O₂

SMILES:

Clc1ccc(cc1)-c1nn(nn1)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H12ClN5O2/c18-12-7-5-11(6-8-12)15-19-21-23(20-15)10-9-22-16(24)13-3-1-2-4-14(13)17(22)25/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9554 kcal/mol

Physical Properties
Molecular Weight: 353.769 g/mol	logS: -4.99361	SlogP: 2.5561	Reactive groups: 0

Topological Properties
Globularity: 0.0105432	Sterimol/B1: 2.60681	Sterimol/B2: 2.87411	Sterimol/B3: 3.02274
Sterimol/B4: 5.46821	Sterimol/L: 20.1639

Surface and Volume Properties
Accessible surface: 596.392	Positive charged surface: 275.92	Negative charged surface: 320.472	Volume: 302.625
Hydrophobic surface: 455.118	Hydrophilic surface: 141.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.