MMsINC Database Search


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MMsINC code: MMs00756930

Type: Neutral
Formula: C₁₈H₁₆N₆O

SMILES:

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

InChI:

InChI=1/C18H16N6O/c1-2-24-15-6-4-3-5-14(15)16-17(24)20-18(23-21-16)22-19-11-12-7-9-13(25)10-8-12/h3-11,25H,2H2,1H3,(H,20,22,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7969 kcal/mol

Physical Properties
Molecular Weight: 332.367 g/mol	logS: -5.23348	SlogP: 3.4174	Reactive groups: 0

Topological Properties
Globularity: 0.0102251	Sterimol/B1: 2.04488	Sterimol/B2: 2.50763	Sterimol/B3: 3.42849
Sterimol/B4: 8.11186	Sterimol/L: 19.1338

Surface and Volume Properties
Accessible surface: 598.388	Positive charged surface: 361.489	Negative charged surface: 231.966	Volume: 315.25
Hydrophobic surface: 410.802	Hydrophilic surface: 187.586

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.