MMsINC Database Search


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MMsINC code: MMs02699215

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

Oc1c(\C=N\c2c3c(ncc2)cccc3)c(cnc1C)CO

InChI:

InChI=1/C17H15N3O2/c1-11-17(22)14(12(10-21)8-19-11)9-20-16-6-7-18-15-5-3-2-4-13(15)16/h2-9,21-22H,10H2,1H3/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.856 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -2.36248	SlogP: 3.15312	Reactive groups: 0

Topological Properties
Globularity: 0.00853077	Sterimol/B1: 1.969	Sterimol/B2: 2.43792	Sterimol/B3: 2.51571
Sterimol/B4: 8.70322	Sterimol/L: 14.5333

Surface and Volume Properties
Accessible surface: 524.255	Positive charged surface: 356.525	Negative charged surface: 162.412	Volume: 280.125
Hydrophobic surface: 402.272	Hydrophilic surface: 121.983

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.