MMsINC Database Search


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MMsINC code: MMs01583197

Type: Tautomer
Formula: C₁₈H₁₅N₅O₄

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1)\C=N\NC(=O)C1=NNC(=O)C1C

InChI:

InChI=1/C18H15N5O4/c1-11-15(21-23-16(11)24)17(25)22-20-9-12-4-6-14(7-5-12)27-18(26)13-3-2-8-19-10-13/h2-11H,1H3,(H,22,25)(H,23,24)/b20-9+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.302 kcal/mol

Physical Properties
Molecular Weight: 365.349 g/mol	logS: -3.56931	SlogP: 0.8728	Reactive groups: 0

Topological Properties
Globularity: 0.0219587	Sterimol/B1: 2.11973	Sterimol/B2: 3.04236	Sterimol/B3: 4.18889
Sterimol/B4: 6.32828	Sterimol/L: 22.7776

Surface and Volume Properties
Accessible surface: 645.764	Positive charged surface: 399.583	Negative charged surface: 246.181	Volume: 327.125
Hydrophobic surface: 389.585	Hydrophilic surface: 256.179

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs01583196
ENAMINE-ZINC05072029