MMsINC Database Search


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MMsINC code: MMs00127777

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(C)c1cc(O)ccc1C1n2nc(cc2-c2c(N1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.133 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.70586	SlogP: 3.64062	Reactive groups: 0

Topological Properties
Globularity: 0.160447	Sterimol/B1: 2.07817	Sterimol/B2: 3.2043	Sterimol/B3: 4.59738
Sterimol/B4: 9.89765	Sterimol/L: 13.0631

Surface and Volume Properties
Accessible surface: 541.46	Positive charged surface: 359.423	Negative charged surface: 182.037	Volume: 292.5
Hydrophobic surface: 450.851	Hydrophilic surface: 90.609

Pharmacophoric Properties
Hydrogen bond donors: 2	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.