MMsINC Database Search


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MMsINC code: MMs00327610

Type: Neutral
Formula: C₁₃H₁₆N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C(C)=C(N3CC(=O)N)C)C

InChI:

InChI=1/C13H16N6O3/c1-6-7(2)19-9-10(15-12(19)18(6)5-8(14)20)16(3)13(22)17(4)11(9)21/h5H2,1-4H3,(H2,14,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.54 kcal/mol

Physical Properties
Molecular Weight: 304.31 g/mol	logS: -2.29652	SlogP: 0.0386	Reactive groups: 0

Topological Properties
Globularity: 0.0449926	Sterimol/B1: 2.4416	Sterimol/B2: 3.24218	Sterimol/B3: 3.79405
Sterimol/B4: 7.10812	Sterimol/L: 13.8781

Surface and Volume Properties
Accessible surface: 510.989	Positive charged surface: 369.088	Negative charged surface: 141.901	Volume: 270.25
Hydrophobic surface: 310.171	Hydrophilic surface: 200.818

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.