MMsINC Database Search


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MMsINC code: MMs02220164

Type: Neutral
Formula: C₁₄H₁₂N₆O₂

SMILES:

O(C(=O)c1nc2c(nc(nc2N)-c2ccccc2)nc1N)C

InChI:

InChI=1/C14H12N6O2/c1-22-14(21)9-11(16)19-13-8(17-9)10(15)18-12(20-13)7-5-3-2-4-6-7/h2-6H,1H3,(H4,15,16,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.12 kcal/mol

Physical Properties
Molecular Weight: 296.29 g/mol	logS: -4.10859	SlogP: 1.0378	Reactive groups: 0

Topological Properties
Globularity: 0.00276515	Sterimol/B1: 2.3194	Sterimol/B2: 2.4228	Sterimol/B3: 4.01355
Sterimol/B4: 6.03246	Sterimol/L: 16.9935

Surface and Volume Properties
Accessible surface: 510.647	Positive charged surface: 351.462	Negative charged surface: 155.283	Volume: 264.125
Hydrophobic surface: 276.165	Hydrophilic surface: 234.482

Pharmacophoric Properties
Hydrogen bond donors: 2	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.