MMsINC Database Search


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MMsINC code: MMs02667925

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C(Nc1ccc(cc1)C1n2nc(cc2-c2c(N1)cccc2)C)C

InChI:

InChI=1/C19H18N4O/c1-12-11-18-16-5-3-4-6-17(16)21-19(23(18)22-12)14-7-9-15(10-8-14)20-13(2)24/h3-11,19,21H,1-2H3,(H,20,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.179 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.22688	SlogP: 3.88482	Reactive groups: 0

Topological Properties
Globularity: 0.139457	Sterimol/B1: 2.16588	Sterimol/B2: 2.99403	Sterimol/B3: 4.8889
Sterimol/B4: 10.3748	Sterimol/L: 14.2839

Surface and Volume Properties
Accessible surface: 569.029	Positive charged surface: 344.699	Negative charged surface: 224.331	Volume: 309.5
Hydrophobic surface: 475.027	Hydrophilic surface: 94.002

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