MMsINC Database Search


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MMsINC code: MMs03449378

Type: Neutral
Formula: C₁₅H₁₆N₄O₄

SMILES:

O(C(=O)c1cc(cc(Nc2nc(nc(c2)C)N)c1)C(OC)=O)C

InChI:

InChI=1/C15H16N4O4/c1-8-4-12(19-15(16)17-8)18-11-6-9(13(20)22-2)5-10(7-11)14(21)23-3/h4-7H,1-3H3,(H3,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3836 kcal/mol

Physical Properties
Molecular Weight: 316.317 g/mol	logS: -3.61879	SlogP: 1.68402	Reactive groups: 0

Topological Properties
Globularity: 0.0407224	Sterimol/B1: 2.69784	Sterimol/B2: 3.75032	Sterimol/B3: 3.94236
Sterimol/B4: 7.49975	Sterimol/L: 16.5922

Surface and Volume Properties
Accessible surface: 573.579	Positive charged surface: 422.584	Negative charged surface: 150.995	Volume: 286.625
Hydrophobic surface: 384.733	Hydrophilic surface: 188.846

Pharmacophoric Properties
Hydrogen bond donors: 2	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.