MMsINC Database Search


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MMsINC code: MMs02158903

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O(Cc1cc(ccc1)C)c1cccnc1N\C=N\O

InChI:

InChI=1/C14H15N3O2/c1-11-4-2-5-12(8-11)9-19-13-6-3-7-15-14(13)16-10-17-18/h2-8,10,18H,9H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0562 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.64379	SlogP: 3.06482	Reactive groups: 0

Topological Properties
Globularity: 0.0974224	Sterimol/B1: 2.29004	Sterimol/B2: 3.99886	Sterimol/B3: 5.96543
Sterimol/B4: 6.02654	Sterimol/L: 14.8857

Surface and Volume Properties
Accessible surface: 514.758	Positive charged surface: 349.137	Negative charged surface: 165.622	Volume: 251.875
Hydrophobic surface: 382.65	Hydrophilic surface: 132.108

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.