MMsINC Database Search


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MMsINC code: MMs02896510

Type: Neutral
Formula: C₁₆H₂₀ClN₅O₂

SMILES:

Clc1ccccc1N1N=NN(C(=O)N(CC)C2CCCCC2)C1=O

InChI:

InChI=1/C16H20ClN5O2/c1-2-20(12-8-4-3-5-9-12)15(23)22-16(24)21(18-19-22)14-11-7-6-10-13(14)17/h6-7,10-12H,2-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2846 kcal/mol

Physical Properties
Molecular Weight: 349.822 g/mol	logS: -4.28349	SlogP: 4.6388	Reactive groups: 0

Topological Properties
Globularity: 0.0860263	Sterimol/B1: 2.44543	Sterimol/B2: 3.61593	Sterimol/B3: 4.54681
Sterimol/B4: 6.90201	Sterimol/L: 16.8943

Surface and Volume Properties
Accessible surface: 572.085	Positive charged surface: 332.351	Negative charged surface: 239.735	Volume: 315.375
Hydrophobic surface: 501.315	Hydrophilic surface: 70.77

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.