MMsINC Database Search


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MMsINC code: MMs01927325

Type: Neutral
Formula: C₁₅H₁₅ClN₆O₃

SMILES:

Clc1ccc(cc1)\C=N\Nc1nc2N(C)C(=O)NC(=O)c2n1CCO

InChI:

InChI=1/C15H15ClN6O3/c1-21-12-11(13(24)19-15(21)25)22(6-7-23)14(18-12)20-17-8-9-2-4-10(16)5-3-9/h2-5,8,23H,6-7H2,1H3,(H,18,20)(H,19,24,25)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5909 kcal/mol

Physical Properties
Molecular Weight: 362.777 g/mol	logS: -3.54984	SlogP: 1.5408	Reactive groups: 0

Topological Properties
Globularity: 0.0212703	Sterimol/B1: 2.32763	Sterimol/B2: 2.55197	Sterimol/B3: 2.90778
Sterimol/B4: 9.93704	Sterimol/L: 17.1806

Surface and Volume Properties
Accessible surface: 602.632	Positive charged surface: 366.331	Negative charged surface: 236.301	Volume: 310
Hydrophobic surface: 372.355	Hydrophilic surface: 230.277

Pharmacophoric Properties
Hydrogen bond donors: 3	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.