MMsINC Database Search


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MMsINC code: MMs02928710

Type: Neutral
Formula: C₁₂H₁₁ClN₄O₂

SMILES:

Clc1ccccc1C(=O)Nc1cn(nc1C(=O)N)C

InChI:

InChI=1/C12H11ClN4O2/c1-17-6-9(10(16-17)11(14)18)15-12(19)7-4-2-3-5-8(7)13/h2-6H,1H3,(H2,14,18)(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3042 kcal/mol

Physical Properties
Molecular Weight: 278.699 g/mol	logS: -2.82425	SlogP: 1.7839	Reactive groups: 0

Topological Properties
Globularity: 0.00446345	Sterimol/B1: 2.09817	Sterimol/B2: 2.51306	Sterimol/B3: 2.85293
Sterimol/B4: 7.5547	Sterimol/L: 14.2214

Surface and Volume Properties
Accessible surface: 483.229	Positive charged surface: 281.496	Negative charged surface: 201.732	Volume: 238.625
Hydrophobic surface: 319.439	Hydrophilic surface: 163.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.