MMsINC Database Search


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MMsINC code: MMs00420201

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O(C(=O)C(NC(=O)CNC(=O)C)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C16H19N3O4/c1-10(20)17-9-15(21)19-14(16(22)23-2)7-11-8-18-13-6-4-3-5-12(11)13/h3-6,8,14,18H,7,9H2,1-2H3,(H,17,20)(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9409 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.47048	SlogP: 0.50427	Reactive groups: 0

Topological Properties
Globularity: 0.151068	Sterimol/B1: 3.0133	Sterimol/B2: 4.8246	Sterimol/B3: 6.74716
Sterimol/B4: 7.15675	Sterimol/L: 13.4434

Surface and Volume Properties
Accessible surface: 572.82	Positive charged surface: 376.964	Negative charged surface: 193.224	Volume: 299.375
Hydrophobic surface: 407.066	Hydrophilic surface: 165.754

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.