MMsINC Database Search


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MMsINC code: MMs02231613

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

OC1CCCNC1CC(=O)CN1C=Nc2c(cccc2)C1=O

InChI:

InChI=1/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0515 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.31179	SlogP: 0.8743	Reactive groups: 1

Topological Properties
Globularity: 0.0809462	Sterimol/B1: 2.44067	Sterimol/B2: 3.84812	Sterimol/B3: 4.5265
Sterimol/B4: 5.58272	Sterimol/L: 16.3562

Surface and Volume Properties
Accessible surface: 539.3	Positive charged surface: 379.399	Negative charged surface: 159.901	Volume: 283.125
Hydrophobic surface: 399.554	Hydrophilic surface: 139.746

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02231614
NCID-ZINC01571581