MMsINC Database Search


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MMsINC code: MMs00519082

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

Oc1cc(ccc1)C(N1N=C(CC1(C)C)C)C#N

InChI:

InChI=1/C14H17N3O/c1-10-8-14(2,3)17(16-10)13(9-15)11-5-4-6-12(18)7-11/h4-7,13,18H,8H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2936 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -2.26539	SlogP: 2.91258	Reactive groups: 0

Topological Properties
Globularity: 0.194672	Sterimol/B1: 2.19146	Sterimol/B2: 3.63656	Sterimol/B3: 5.67333
Sterimol/B4: 6.99666	Sterimol/L: 12.21

Surface and Volume Properties
Accessible surface: 480.648	Positive charged surface: 289.184	Negative charged surface: 191.464	Volume: 251.375
Hydrophobic surface: 324.593	Hydrophilic surface: 156.055

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.