MMsINC Database Search


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MMsINC code: MMs00336076

Type: Neutral
Formula: C₁₄H₁₃ClN₄O₃

SMILES:

Clc1cc(C(=O)Nc2ncccn2)c(OC)cc1NC(=O)C

InChI:

InChI=1/C14H13ClN4O3/c1-8(20)18-11-7-12(22-2)9(6-10(11)15)13(21)19-14-16-4-3-5-17-14/h3-7H,1-2H3,(H,18,20)(H,16,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1317 kcal/mol

Physical Properties
Molecular Weight: 320.736 g/mol	logS: -3.85359	SlogP: 2.3493	Reactive groups: 0

Topological Properties
Globularity: 0.00749286	Sterimol/B1: 2.43273	Sterimol/B2: 2.66262	Sterimol/B3: 4.9959
Sterimol/B4: 6.14029	Sterimol/L: 17.3527

Surface and Volume Properties
Accessible surface: 537.912	Positive charged surface: 354.576	Negative charged surface: 183.337	Volume: 276.25
Hydrophobic surface: 423.688	Hydrophilic surface: 114.224

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.