MMsINC Database Search


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MMsINC code: MMs00344348

Type: Neutral
Formula: C₁₁H₁₁ClN₄O

SMILES:

Clc1cc(NC(=O)c2n(ncc2N)C)ccc1

InChI:

InChI=1/C11H11ClN4O/c1-16-10(9(13)6-14-16)11(17)15-8-4-2-3-7(12)5-8/h2-6H,13H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1474 kcal/mol

Physical Properties
Molecular Weight: 250.689 g/mol	logS: -2.29301	SlogP: 2.2672	Reactive groups: 0

Topological Properties
Globularity: 0.106489	Sterimol/B1: 2.15431	Sterimol/B2: 2.93016	Sterimol/B3: 4.7832
Sterimol/B4: 6.79659	Sterimol/L: 13.4287

Surface and Volume Properties
Accessible surface: 457.6	Positive charged surface: 273.63	Negative charged surface: 183.97	Volume: 223
Hydrophobic surface: 343.927	Hydrophilic surface: 113.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.