MMsINC Database Search


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MMsINC code: MMs00400416

Type: Neutral
Formula: C₁₅H₂₂N₄O₂

SMILES:

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

InChI:

InChI=1/C15H22N4O2/c1-10(9-13(20)17-15(2,3)4)18-19-14(21)11-7-5-6-8-12(11)16/h5-9,18H,16H2,1-4H3,(H,17,20)(H,19,21)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9773 kcal/mol

Physical Properties
Molecular Weight: 290.367 g/mol	logS: -2.68211	SlogP: 1.3217	Reactive groups: 0

Topological Properties
Globularity: 0.0295819	Sterimol/B1: 2.18753	Sterimol/B2: 3.27607	Sterimol/B3: 3.87616
Sterimol/B4: 8.14769	Sterimol/L: 17.2428

Surface and Volume Properties
Accessible surface: 558.65	Positive charged surface: 356.575	Negative charged surface: 202.075	Volume: 289.375
Hydrophobic surface: 391.267	Hydrophilic surface: 167.383

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00400417
ASINEX-ZINC04904454