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MMsINC code: MMs01514072

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)NC(CCC)C

InChI:

InChI=1/C16H19N3O4/c1-3-6-10(2)17-13(20)9-19-15(21)12-8-5-4-7-11(12)14(18-19)16(22)23/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,17,20)(H,22,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7903 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -3.62528	SlogP: 1.2359	Reactive groups: 0

Topological Properties
Globularity: 0.0472321	Sterimol/B1: 3.42855	Sterimol/B2: 3.43338	Sterimol/B3: 4.56099
Sterimol/B4: 5.92202	Sterimol/L: 16.7701

Surface and Volume Properties
Accessible surface: 568.452	Positive charged surface: 368.254	Negative charged surface: 200.197	Volume: 296.375
Hydrophobic surface: 351.093	Hydrophilic surface: 217.359

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01514073
ENAMINE-ZINC03571587