MMsINC Database Search


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MMsINC code: MMs01185673

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC)CCNC(=O)C1CC1

InChI:

InChI=1/C16H19N3O3/c1-2-19-13-6-5-11(16(21)22)9-12(13)18-14(19)7-8-17-15(20)10-3-4-10/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8219 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.34348	SlogP: 2.08947	Reactive groups: 0

Topological Properties
Globularity: 0.0479955	Sterimol/B1: 2.49386	Sterimol/B2: 2.88352	Sterimol/B3: 4.20559
Sterimol/B4: 7.006	Sterimol/L: 18.3665

Surface and Volume Properties
Accessible surface: 567.272	Positive charged surface: 362.685	Negative charged surface: 204.587	Volume: 294
Hydrophobic surface: 334.671	Hydrophilic surface: 232.601

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01185674
COMGENEX-ZINC06690347