MMsINC Database Search


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MMsINC code: MMs00291579

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5203 kcal/mol

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

Topological Properties
Globularity: 0.0644401	Sterimol/B1: 2.36368	Sterimol/B2: 2.46998	Sterimol/B3: 4.63223
Sterimol/B4: 4.94021	Sterimol/L: 15.3647

Surface and Volume Properties
Accessible surface: 481.311	Positive charged surface: 295.224	Negative charged surface: 186.087	Volume: 239.625
Hydrophobic surface: 360.974	Hydrophilic surface: 120.337

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.