MMsINC Database Search


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MMsINC code: MMs03470818

Type: Neutral
Formula: C₁₄H₁₈N₄O₃

SMILES:

O1C(CO)C(O)CC1n1c2nccc(NC3CC3)c2nc1

InChI:

InChI=1/C14H18N4O3/c19-6-11-10(20)5-12(21-11)18-7-16-13-9(17-8-1-2-8)3-4-15-14(13)18/h3-4,7-8,10-12,19-20H,1-2,5-6H2,(H,15,17)/t10-,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2189 kcal/mol

Physical Properties
Molecular Weight: 290.323 g/mol	logS: -1.99525	SlogP: 0.7418	Reactive groups: 0

Topological Properties
Globularity: 0.0501761	Sterimol/B1: 2.68408	Sterimol/B2: 3.33573	Sterimol/B3: 3.98875
Sterimol/B4: 5.54901	Sterimol/L: 16.0819

Surface and Volume Properties
Accessible surface: 541.325	Positive charged surface: 408.054	Negative charged surface: 133.271	Volume: 272.75
Hydrophobic surface: 338.449	Hydrophilic surface: 202.876

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.