MMsINC Database Search


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MMsINC code: MMs00550719

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\N=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H17N3O/c1-12(2)14-9-7-13(8-10-14)11-19-21-17-15-5-3-4-6-16(15)20-18(17)22/h3-12H,1-2H3,(H,20,21,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8508 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -5.64699	SlogP: 3.5853	Reactive groups: 0

Topological Properties
Globularity: 0.0201451	Sterimol/B1: 2.37433	Sterimol/B2: 3.50296	Sterimol/B3: 4.8742
Sterimol/B4: 5.45939	Sterimol/L: 18.2753

Surface and Volume Properties
Accessible surface: 564.37	Positive charged surface: 354.113	Negative charged surface: 210.257	Volume: 293.875
Hydrophobic surface: 410.605	Hydrophilic surface: 153.765

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.