MMsINC Database Search


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MMsINC code: MMs03532587

Type: Neutral
Formula: C₁₄H₁₆N₄O₄

SMILES:

O=C1Nc2ncccc2C=C1CC(=O)N(CCN)CC(O)=O

InChI:

InChI=1/C14H16N4O4/c15-3-5-18(8-12(20)21)11(19)7-10-6-9-2-1-4-16-13(9)17-14(10)22/h1-2,4,6H,3,5,7-8,15H2,(H,20,21)(H,16,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9088 kcal/mol

Physical Properties
Molecular Weight: 304.306 g/mol	logS: -0.9136	SlogP: -0.3209	Reactive groups: 0

Topological Properties
Globularity: 0.0938885	Sterimol/B1: 2.1529	Sterimol/B2: 4.98979	Sterimol/B3: 5.16891
Sterimol/B4: 5.49992	Sterimol/L: 15.1691

Surface and Volume Properties
Accessible surface: 530.23	Positive charged surface: 360.471	Negative charged surface: 169.759	Volume: 276
Hydrophobic surface: 261.361	Hydrophilic surface: 268.869

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: no related molecules available.