MMsINC Database Search


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MMsINC code: MMs01901163

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(N\N=C(\CC(C)C)/C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H19N3O/c1-10(2)8-11(3)17-18-15(19)13-9-16-14-7-5-4-6-12(13)14/h4-7,9-10,16H,8H2,1-3H3,(H,18,19)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4559 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.60588	SlogP: 3.3197	Reactive groups: 0

Topological Properties
Globularity: 0.0352065	Sterimol/B1: 2.12456	Sterimol/B2: 2.91282	Sterimol/B3: 3.64732
Sterimol/B4: 6.97319	Sterimol/L: 15.3779

Surface and Volume Properties
Accessible surface: 511.94	Positive charged surface: 298.923	Negative charged surface: 206.995	Volume: 265.625
Hydrophobic surface: 373.004	Hydrophilic surface: 138.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.