MMsINC Database Search


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MMsINC code: MMs03166991

Type: Neutral
Formula: C₁₀H₁₃Cl₂N₃O

SMILES:

Clc1ccc(Cl)cc1NNC(=O)NCCC

InChI:

InChI=1/C10H13Cl2N3O/c1-2-5-13-10(16)15-14-9-6-7(11)3-4-8(9)12/h3-4,6,14H,2,5H2,1H3,(H2,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5181 kcal/mol

Physical Properties
Molecular Weight: 262.14 g/mol	logS: -3.12304	SlogP: 3.0295	Reactive groups: 0

Topological Properties
Globularity: 0.0117551	Sterimol/B1: 2.37476	Sterimol/B2: 2.37739	Sterimol/B3: 4.31134
Sterimol/B4: 4.91404	Sterimol/L: 15.0378

Surface and Volume Properties
Accessible surface: 483.984	Positive charged surface: 233.448	Negative charged surface: 250.536	Volume: 230
Hydrophobic surface: 384.486	Hydrophilic surface: 99.498

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.