MMsINC Database Search


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MMsINC code: MMs00291580

Type: Neutral
Formula: C₁₂H₁₄ClN₃O₂

SMILES:

Clc1cc(NC(=O)CC2NCCNC2=O)ccc1

InChI:

InChI=1/C12H14ClN3O2/c13-8-2-1-3-9(6-8)16-11(17)7-10-12(18)15-5-4-14-10/h1-3,6,10,14H,4-5,7H2,(H,15,18)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1569 kcal/mol

Physical Properties
Molecular Weight: 267.716 g/mol	logS: -2.29153	SlogP: 0.7566	Reactive groups: 0

Topological Properties
Globularity: 0.0283575	Sterimol/B1: 2.56484	Sterimol/B2: 2.77497	Sterimol/B3: 3.11346
Sterimol/B4: 5.87799	Sterimol/L: 15.6518

Surface and Volume Properties
Accessible surface: 482.954	Positive charged surface: 295.922	Negative charged surface: 187.031	Volume: 236.625
Hydrophobic surface: 358.86	Hydrophilic surface: 124.094

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