MMsINC Database Search


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MMsINC code: MMs02831908

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

Oc1ccc(cc1C=1NNC(C=1)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C18H17N3O/c1-11-6-7-18(22)13(8-11)16-9-17(21-20-16)14-10-19-15-5-3-2-4-12(14)15/h2-10,17,19-22H,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7036 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.53108	SlogP: 3.46742	Reactive groups: 0

Topological Properties
Globularity: 0.0644029	Sterimol/B1: 3.0248	Sterimol/B2: 3.53573	Sterimol/B3: 4.25522
Sterimol/B4: 5.44212	Sterimol/L: 16.1638

Surface and Volume Properties
Accessible surface: 527.863	Positive charged surface: 309.303	Negative charged surface: 214.21	Volume: 284.5
Hydrophobic surface: 391.939	Hydrophilic surface: 135.924

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.