MMsINC Database Search


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MMsINC code: MMs01947158

Type: Neutral
Formula: C₁₃H₁₇ClN₄O₂

SMILES:

Clc1cc(NC(=O)NNC/2CCCC\C\2=N\O)ccc1

InChI:

InChI=1/C13H17ClN4O2/c14-9-4-3-5-10(8-9)15-13(19)17-16-11-6-1-2-7-12(11)18-20/h3-5,8,11,16,20H,1-2,6-7H2,(H2,15,17,19)/b18-12-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9829 kcal/mol

Physical Properties
Molecular Weight: 296.758 g/mol	logS: -2.64241	SlogP: 2.7389	Reactive groups: 0

Topological Properties
Globularity: 0.064318	Sterimol/B1: 2.51266	Sterimol/B2: 3.02869	Sterimol/B3: 3.74705
Sterimol/B4: 5.71671	Sterimol/L: 15.798

Surface and Volume Properties
Accessible surface: 514.958	Positive charged surface: 300.154	Negative charged surface: 214.804	Volume: 267.125
Hydrophobic surface: 397.703	Hydrophilic surface: 117.255

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.