MMsINC Database Search


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MMsINC code: MMs02669469

Type: Neutral
Formula: C₁₆H₁₅N₅O₃

SMILES:

O(c1ccccc1C)c1ncnc(-n2ncc(C(OC)=O)c2N)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4089 kcal/mol

Physical Properties
Molecular Weight: 325.328 g/mol	logS: -3.42122	SlogP: 2.13182	Reactive groups: 0

Topological Properties
Globularity: 0.0542065	Sterimol/B1: 2.24262	Sterimol/B2: 2.45093	Sterimol/B3: 4.97927
Sterimol/B4: 5.81797	Sterimol/L: 19.1432

Surface and Volume Properties
Accessible surface: 572.271	Positive charged surface: 392.096	Negative charged surface: 180.175	Volume: 296.5
Hydrophobic surface: 431.822	Hydrophilic surface: 140.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.