MMsINC Database Search


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MMsINC code: MMs02221781

Type: Neutral
Formula: C₁₄H₁₄N₈O

SMILES:

O=C(N)c1nc2c(nc1N)nc(nc2Nc1ccc(cc1)C)N

InChI:

InChI=1/C14H14N8O/c1-6-2-4-7(5-3-6)18-12-9-13(22-14(17)21-12)20-10(15)8(19-9)11(16)23/h2-5H,1H3,(H2,16,23)(H5,15,17,18,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2368 kcal/mol

Physical Properties
Molecular Weight: 310.321 g/mol	logS: -3.9893	SlogP: 0.73512	Reactive groups: 0

Topological Properties
Globularity: 0.0143034	Sterimol/B1: 2.59397	Sterimol/B2: 2.78116	Sterimol/B3: 4.5905
Sterimol/B4: 6.69331	Sterimol/L: 15.8306

Surface and Volume Properties
Accessible surface: 537.115	Positive charged surface: 354.515	Negative charged surface: 182.6	Volume: 272.75
Hydrophobic surface: 213.355	Hydrophilic surface: 323.76

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.