MMsINC Database Search


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MMsINC code: MMs02342832

Type: Neutral
Formula: C₈H₁₀ClN₃O

SMILES:

Clc1cc(NC(=O)N(N)C)ccc1

InChI:

InChI=1/C8H10ClN3O/c1-12(10)8(13)11-7-4-2-3-6(9)5-7/h2-5H,10H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.206 kcal/mol

Physical Properties
Molecular Weight: 199.641 g/mol	logS: -2.14241	SlogP: 1.6774	Reactive groups: 0

Topological Properties
Globularity: 0.0313373	Sterimol/B1: 2.31811	Sterimol/B2: 2.96254	Sterimol/B3: 4.00598
Sterimol/B4: 4.7297	Sterimol/L: 11.9986

Surface and Volume Properties
Accessible surface: 389.458	Positive charged surface: 221.039	Negative charged surface: 168.418	Volume: 177.25
Hydrophobic surface: 292.813	Hydrophilic surface: 96.645

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.