MMsINC Database Search


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MMsINC code: MMs02958320

Type: Neutral
Formula: C₁₅H₂₁N₃O

SMILES:

O=C(NN\C(=C/C)\C)c1ccccc1N\C(=C/C)\C

InChI:

InChI=1/C15H21N3O/c1-5-11(3)16-14-10-8-7-9-13(14)15(19)18-17-12(4)6-2/h5-10,16-17H,1-4H3,(H,18,19)/b11-5-,12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.496 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -2.19694	SlogP: 3.1803	Reactive groups: 0

Topological Properties
Globularity: 0.0396911	Sterimol/B1: 2.404	Sterimol/B2: 2.50555	Sterimol/B3: 4.31531
Sterimol/B4: 8.90902	Sterimol/L: 14.3351

Surface and Volume Properties
Accessible surface: 528.022	Positive charged surface: 315.523	Negative charged surface: 212.499	Volume: 274
Hydrophobic surface: 444.371	Hydrophilic surface: 83.651

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.