MMsINC Database Search


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MMsINC code: MMs01680250

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(\C(=C\N(C)C)\c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-21(2)12-14(17(22)13-8-4-3-5-9-13)18-19-15-10-6-7-11-16(15)20-18/h3-12H,1-2H3,(H,19,20)/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.126 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.88926	SlogP: 3.3483	Reactive groups: 1

Topological Properties
Globularity: 0.197813	Sterimol/B1: 3.93696	Sterimol/B2: 4.15095	Sterimol/B3: 4.43142
Sterimol/B4: 7.18792	Sterimol/L: 13.0951

Surface and Volume Properties
Accessible surface: 541.236	Positive charged surface: 340.251	Negative charged surface: 200.984	Volume: 291.125
Hydrophobic surface: 484.649	Hydrophilic surface: 56.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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.