MMsINC Database Search


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MMsINC code: MMs02210314

Type: Neutral
Formula: C₁₈H₁₆N₆O

SMILES:

O(C)c1ccc(cc1)/C(=N\Nc1nc2[nH]c3c(c2nn1)cccc3)/C

InChI:

InChI=1/C18H16N6O/c1-11(12-7-9-13(25-2)10-8-12)21-23-18-20-17-16(22-24-18)14-5-3-4-6-15(14)19-17/h3-10H,1-2H3,(H2,19,20,23,24)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.033 kcal/mol

Physical Properties
Molecular Weight: 332.367 g/mol	logS: -5.73075	SlogP: 3.3508	Reactive groups: 0

Topological Properties
Globularity: 0.00271995	Sterimol/B1: 1.969	Sterimol/B2: 2.37511	Sterimol/B3: 2.51213
Sterimol/B4: 7.07287	Sterimol/L: 20.8596

Surface and Volume Properties
Accessible surface: 599.156	Positive charged surface: 361.658	Negative charged surface: 231.09	Volume: 311.5
Hydrophobic surface: 466.585	Hydrophilic surface: 132.571

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.