MMsINC Database Search


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MMsINC code: MMs03107841

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O(C)c1ccccc1-c1cncnc1NCc1cccnc1

InChI:

InChI=1/C17H16N4O/c1-22-16-7-3-2-6-14(16)15-11-19-12-21-17(15)20-10-13-5-4-8-18-9-13/h2-9,11-12H,10H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4059 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -3.38198	SlogP: 3.4257	Reactive groups: 0

Topological Properties
Globularity: 0.290907	Sterimol/B1: 2.39966	Sterimol/B2: 3.65508	Sterimol/B3: 6.98247
Sterimol/B4: 8.18512	Sterimol/L: 12.6853

Surface and Volume Properties
Accessible surface: 533.436	Positive charged surface: 389.455	Negative charged surface: 141.833	Volume: 286.75
Hydrophobic surface: 445.173	Hydrophilic surface: 88.263

Pharmacophoric Properties
Hydrogen bond donors: 1	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.