MMsINC Database Search


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MMsINC code: MMs00114263

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

o1cccc1C1CC(=O)C=C(NNC(=O)c2cccnc2)C1

InChI:

InChI=1/C16H15N3O3/c20-14-8-12(15-4-2-6-22-15)7-13(9-14)18-19-16(21)11-3-1-5-17-10-11/h1-6,9-10,12,18H,7-8H2,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5489 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.24106	SlogP: 1.9396	Reactive groups: 1

Topological Properties
Globularity: 0.025119	Sterimol/B1: 3.16413	Sterimol/B2: 3.27207	Sterimol/B3: 3.62804
Sterimol/B4: 5.94344	Sterimol/L: 17.9617

Surface and Volume Properties
Accessible surface: 539.352	Positive charged surface: 307.311	Negative charged surface: 232.041	Volume: 277.25
Hydrophobic surface: 413.249	Hydrophilic surface: 126.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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.