MMsINC Database Search


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MMsINC code: MMs00246696

Type: Neutral
Formula: C₁₉H₁₈N₆O₂

SMILES:

O=C(Nc1ccccc1-c1nn(nn1)CC(=O)Nc1ccccc1)C1CC1

InChI:

InChI=1/C19H18N6O2/c26-17(20-14-6-2-1-3-7-14)12-25-23-18(22-24-25)15-8-4-5-9-16(15)21-19(27)13-10-11-13/h1-9,13H,10-12H2,(H,20,26)(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.524 kcal/mol

Physical Properties
Molecular Weight: 362.393 g/mol	logS: -4.42251	SlogP: 2.5937	Reactive groups: 0

Topological Properties
Globularity: 0.0742347	Sterimol/B1: 2.21292	Sterimol/B2: 4.34224	Sterimol/B3: 6.09466
Sterimol/B4: 7.65885	Sterimol/L: 18.0008

Surface and Volume Properties
Accessible surface: 650.686	Positive charged surface: 377.973	Negative charged surface: 272.713	Volume: 338.125
Hydrophobic surface: 486.572	Hydrophilic surface: 164.114

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.