MMsINC Database Search


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MMsINC code: MMs02799297

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(Nc1cnc(NC(=O)C(C)C)cc1C)c1ccncc1

InChI:

InChI=1/C16H18N4O2/c1-10(2)15(21)20-14-8-11(3)13(9-18-14)19-16(22)12-4-6-17-7-5-12/h4-10H,1-3H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7066 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -1.92331	SlogP: 2.63182	Reactive groups: 0

Topological Properties
Globularity: 0.0226683	Sterimol/B1: 2.15848	Sterimol/B2: 2.9571	Sterimol/B3: 3.13459
Sterimol/B4: 7.40071	Sterimol/L: 17.54

Surface and Volume Properties
Accessible surface: 561.564	Positive charged surface: 389.432	Negative charged surface: 172.132	Volume: 287.75
Hydrophobic surface: 422.777	Hydrophilic surface: 138.787

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.