MMsINC Database Search


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MMsINC code: MMs02107292

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₃

SMILES:

Clc1cc(N2C(=NN(CCN3C(=O)c4c(cccc4)C3=O)C2=O)C)ccc1

InChI:

InChI=1/C19H15ClN4O3/c1-12-21-23(19(27)24(12)14-6-4-5-13(20)11-14)10-9-22-17(25)15-7-2-3-8-16(15)18(22)26/h2-8,11H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7964 kcal/mol

Physical Properties
Molecular Weight: 382.807 g/mol	logS: -5.04489	SlogP: 3.2116	Reactive groups: 0

Topological Properties
Globularity: 0.0312614	Sterimol/B1: 2.45425	Sterimol/B2: 2.91218	Sterimol/B3: 4.53945
Sterimol/B4: 6.92484	Sterimol/L: 19.4767

Surface and Volume Properties
Accessible surface: 621.487	Positive charged surface: 313.869	Negative charged surface: 307.618	Volume: 335.375
Hydrophobic surface: 495.082	Hydrophilic surface: 126.405

Pharmacophoric Properties
Hydrogen bond donors: 0	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.