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MMsINC code: MMs02107600

Type: Tautomer
Formula: C₁₈H₁₇N₅O₃

SMILES:

O(C)c1cc(ccc1O)\C=N/NC(=O)c1ncn(c1)-c1nc(ccc1)C

InChI:

InChI=1/C18H17N5O3/c1-12-4-3-5-17(21-12)23-10-14(19-11-23)18(25)22-20-9-13-6-7-15(24)16(8-13)26-2/h3-11,24H,1-2H3,(H,22,25)/b20-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.928 kcal/mol

Physical Properties
Molecular Weight: 351.366 g/mol	logS: -3.0681	SlogP: 2.05382	Reactive groups: 0

Topological Properties
Globularity: 0.0172189	Sterimol/B1: 2.60921	Sterimol/B2: 3.46325	Sterimol/B3: 3.63778
Sterimol/B4: 6.08033	Sterimol/L: 20.0351

Surface and Volume Properties
Accessible surface: 629.421	Positive charged surface: 416.896	Negative charged surface: 212.525	Volume: 325.875
Hydrophobic surface: 445.313	Hydrophilic surface: 184.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02107599
KEYORGANICS-ZINC01402749