MMsINC Database Search


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MMsINC code: MMs02173762

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

Oc1n(nc(C(OC)=O)c1N=Nc1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C18H16N4O3/c1-12-8-10-13(11-9-12)19-20-15-16(18(24)25-2)21-22(17(15)23)14-6-4-3-5-7-14/h3-11,23H,1-2H3/b20-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.632 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -4.38947	SlogP: 4.08832	Reactive groups: 0

Topological Properties
Globularity: 0.209022	Sterimol/B1: 2.12397	Sterimol/B2: 3.71095	Sterimol/B3: 5.92742
Sterimol/B4: 7.4621	Sterimol/L: 14.5428

Surface and Volume Properties
Accessible surface: 558.15	Positive charged surface: 324.849	Negative charged surface: 233.302	Volume: 309.25
Hydrophobic surface: 477.996	Hydrophilic surface: 80.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.