MMsINC Database Search


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MMsINC code: MMs00519083

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0646 kcal/mol

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

Topological Properties
Globularity: 0.179802	Sterimol/B1: 2.17037	Sterimol/B2: 3.83237	Sterimol/B3: 5.43095
Sterimol/B4: 7.02425	Sterimol/L: 12.326

Surface and Volume Properties
Accessible surface: 479.884	Positive charged surface: 289.721	Negative charged surface: 190.163	Volume: 250.5
Hydrophobic surface: 325.226	Hydrophilic surface: 154.658

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.