MMsINC Database Search


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MMsINC code: MMs00966407

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(C)c1cc(NC2N(C(=O)c3c2cccc3)c2ncccc2)ccc1

InChI:

InChI=1/C20H17N3O2/c1-25-15-8-6-7-14(13-15)22-19-16-9-2-3-10-17(16)20(24)23(19)18-11-4-5-12-21-18/h2-13,19,22H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.579 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -3.94631	SlogP: 3.9568	Reactive groups: 0

Topological Properties
Globularity: 0.0856993	Sterimol/B1: 2.60316	Sterimol/B2: 3.80208	Sterimol/B3: 5.11518
Sterimol/B4: 8.35824	Sterimol/L: 15.5927

Surface and Volume Properties
Accessible surface: 561.663	Positive charged surface: 364.292	Negative charged surface: 197.372	Volume: 316.5
Hydrophobic surface: 484.767	Hydrophilic surface: 76.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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.