MMsINC Database Search


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MMsINC code: MMs02092513

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1cc2c(ncnc2NC(C)c2ccccc2)cc1OC

InChI:

InChI=1/C18H19N3O2/c1-12(13-7-5-4-6-8-13)21-18-14-9-16(22-2)17(23-3)10-15(14)19-11-20-18/h4-12H,1-3H3,(H,19,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9088 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.43801	SlogP: 3.9156	Reactive groups: 0

Topological Properties
Globularity: 0.0557249	Sterimol/B1: 2.17457	Sterimol/B2: 4.16422	Sterimol/B3: 5.073
Sterimol/B4: 7.64568	Sterimol/L: 16.4242

Surface and Volume Properties
Accessible surface: 565.281	Positive charged surface: 398.77	Negative charged surface: 161.55	Volume: 305.375
Hydrophobic surface: 460.519	Hydrophilic surface: 104.762

Pharmacophoric Properties
Hydrogen bond donors: 1	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.