MMsINC Database Search


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MMsINC code: MMs00473270

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C1N(CC#N)C2(N(C1)c1c(cccc1)C2(C)C)C

InChI:

InChI=1/C15H17N3O/c1-14(2)11-6-4-5-7-12(11)18-10-13(19)17(9-8-16)15(14,18)3/h4-7H,9-10H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.354 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -2.87566	SlogP: 1.86618	Reactive groups: 0

Topological Properties
Globularity: 0.258277	Sterimol/B1: 2.06451	Sterimol/B2: 3.70296	Sterimol/B3: 5.39567
Sterimol/B4: 5.75486	Sterimol/L: 13.0635

Surface and Volume Properties
Accessible surface: 451.496	Positive charged surface: 257.326	Negative charged surface: 194.17	Volume: 251.625
Hydrophobic surface: 281.704	Hydrophilic surface: 169.792

Pharmacophoric Properties
Hydrogen bond donors: 0	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.