MMsINC Database Search


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MMsINC code: MMs01190775

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1ccc(Nc2nc(nc3c2cccc3)C2CC2)cc1

InChI:

InChI=1/C18H17N3O/c1-22-14-10-8-13(9-11-14)19-18-15-4-2-3-5-16(15)20-17(21-18)12-6-7-12/h2-5,8-12H,6-7H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.95 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.41017	SlogP: 4.2594	Reactive groups: 0

Topological Properties
Globularity: 0.0319685	Sterimol/B1: 2.69019	Sterimol/B2: 3.16493	Sterimol/B3: 5.89546
Sterimol/B4: 5.99423	Sterimol/L: 15.9098

Surface and Volume Properties
Accessible surface: 543.385	Positive charged surface: 352.586	Negative charged surface: 186.5	Volume: 292.375
Hydrophobic surface: 456.271	Hydrophilic surface: 87.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.