MMsINC Database Search


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MMsINC code: MMs00076540

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

O(Cc1nc(nc(n1)N)Nc1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H19N5O2/c1-12-3-5-13(6-4-12)20-18-22-16(21-17(19)23-18)11-25-15-9-7-14(24-2)8-10-15/h3-10H,11H2,1-2H3,(H3,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8755 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -5.16928	SlogP: 3.35982	Reactive groups: 0

Topological Properties
Globularity: 0.0336575	Sterimol/B1: 3.07877	Sterimol/B2: 4.01756	Sterimol/B3: 4.13483
Sterimol/B4: 5.66926	Sterimol/L: 21.3003

Surface and Volume Properties
Accessible surface: 623.136	Positive charged surface: 427.742	Negative charged surface: 195.393	Volume: 321
Hydrophobic surface: 457.678	Hydrophilic surface: 165.458

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.