MMsINC Database Search


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MMsINC code: MMs02183994

Type: Neutral
Formula: C₁₆H₁₅N₅O₃

SMILES:

O(C)c1ccc(OC)cc1\C=C\C(=O)n1c2ncnc(N)c2nc1

InChI:

InChI=1/C16H15N5O3/c1-23-11-4-5-12(24-2)10(7-11)3-6-13(22)21-9-20-14-15(17)18-8-19-16(14)21/h3-9H,1-2H3,(H2,17,18,19)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.96 kcal/mol

Physical Properties
Molecular Weight: 325.328 g/mol	logS: -4.15988	SlogP: 1.7793	Reactive groups: 0

Topological Properties
Globularity: 0.00410538	Sterimol/B1: 2.37455	Sterimol/B2: 2.38081	Sterimol/B3: 2.57433
Sterimol/B4: 9.30032	Sterimol/L: 16.4119

Surface and Volume Properties
Accessible surface: 571.951	Positive charged surface: 422.422	Negative charged surface: 149.529	Volume: 295.25
Hydrophobic surface: 365.79	Hydrophilic surface: 206.161

Pharmacophoric Properties
Hydrogen bond donors: 1	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.