MMsINC Database Search


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MMsINC code: MMs00422660

Type: Neutral
Formula: C₁₅H₁₅ClN₄O₂

SMILES:

Clc1ccccc1C(=O)NCCCNC(=O)c1nccnc1

InChI:

InChI=1/C15H15ClN4O2/c16-12-5-2-1-4-11(12)14(21)19-6-3-7-20-15(22)13-10-17-8-9-18-13/h1-2,4-5,8-10H,3,6-7H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2677 kcal/mol

Physical Properties
Molecular Weight: 318.764 g/mol	logS: -2.04418	SlogP: 1.6799	Reactive groups: 0

Topological Properties
Globularity: 0.00538369	Sterimol/B1: 2.3736	Sterimol/B2: 2.37673	Sterimol/B3: 2.5609
Sterimol/B4: 6.53614	Sterimol/L: 19.1928

Surface and Volume Properties
Accessible surface: 573.025	Positive charged surface: 370.712	Negative charged surface: 202.313	Volume: 289.125
Hydrophobic surface: 459.018	Hydrophilic surface: 114.007

Pharmacophoric Properties
Hydrogen bond donors: 2	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.