MMsINC Database Search


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MMsINC code: MMs00179505

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

Oc1cc(O)ccc1C1n2nc(cc2-c2cc(ccc2N1)C)C

InChI:

InChI=1/C18H17N3O2/c1-10-3-6-15-14(7-10)16-8-11(2)20-21(16)18(19-15)13-5-4-12(22)9-17(13)23/h3-9,18-19,22-23H,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.067 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.76745	SlogP: 3.64604	Reactive groups: 0

Topological Properties
Globularity: 0.175049	Sterimol/B1: 2.71495	Sterimol/B2: 4.76377	Sterimol/B3: 5.30387
Sterimol/B4: 7.45561	Sterimol/L: 13.4918

Surface and Volume Properties
Accessible surface: 536.176	Positive charged surface: 330.961	Negative charged surface: 205.215	Volume: 294.125
Hydrophobic surface: 414.252	Hydrophilic surface: 121.924

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.