MMsINC Database Search


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MMsINC code: MMs02211908

Type: Neutral
Formula: C₁₈H₁₆N₆O₂

SMILES:

Oc1ccc(O)cc1\C=N/Nc1nc2n(c3c(c2nn1)cccc3)CC

InChI:

InChI=1/C18H16N6O2/c1-2-24-14-6-4-3-5-13(14)16-17(24)20-18(23-21-16)22-19-10-11-9-12(25)7-8-15(11)26/h3-10,25-26H,2H2,1H3,(H,20,22,23)/b19-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.645 kcal/mol

Physical Properties
Molecular Weight: 348.366 g/mol	logS: -4.87153	SlogP: 3.123	Reactive groups: 0

Topological Properties
Globularity: 0.0270132	Sterimol/B1: 2.51274	Sterimol/B2: 2.99813	Sterimol/B3: 3.31222
Sterimol/B4: 7.53019	Sterimol/L: 17.632

Surface and Volume Properties
Accessible surface: 599.331	Positive charged surface: 362.355	Negative charged surface: 231.856	Volume: 316.75
Hydrophobic surface: 374.494	Hydrophilic surface: 224.837

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.