MMsINC Database Search


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MMsINC code: MMs00347938

Type: Neutral
Formula: C₁₄H₁₄ClN₅O₂

SMILES:

Clc1cccc(NC(=O)C2n3nc(nc3NC(=O)C2)C)c1C

InChI:

InChI=1/C14H14ClN5O2/c1-7-9(15)4-3-5-10(7)17-13(22)11-6-12(21)18-14-16-8(2)19-20(11)14/h3-5,11H,6H2,1-2H3,(H,17,22)(H,16,18,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2614 kcal/mol

Physical Properties
Molecular Weight: 319.752 g/mol	logS: -3.59546	SlogP: 2.16584	Reactive groups: 0

Topological Properties
Globularity: 0.150327	Sterimol/B1: 2.14422	Sterimol/B2: 4.73456	Sterimol/B3: 5.81731
Sterimol/B4: 6.28121	Sterimol/L: 14.3723

Surface and Volume Properties
Accessible surface: 535.501	Positive charged surface: 295.299	Negative charged surface: 240.202	Volume: 277
Hydrophobic surface: 384.498	Hydrophilic surface: 151.003

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.