MMsINC Database Search


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MMsINC code: MMs00523308

Type: Neutral
Formula: C₁₈H₁₆N₆O

SMILES:

O(C)c1cc2c([nH]cc2C2n3c4c(nc3N=C(N2)N)cccc4)cc1

InChI:

InChI=1/C18H16N6O/c1-25-10-6-7-13-11(8-10)12(9-20-13)16-22-17(19)23-18-21-14-4-2-3-5-15(14)24(16)18/h2-9,16,20H,1H3,(H3,19,21,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2941 kcal/mol

Physical Properties
Molecular Weight: 332.367 g/mol	logS: -4.68215	SlogP: 2.718	Reactive groups: 0

Topological Properties
Globularity: 0.109257	Sterimol/B1: 2.94324	Sterimol/B2: 3.97291	Sterimol/B3: 5.18357
Sterimol/B4: 6.59024	Sterimol/L: 13.9754

Surface and Volume Properties
Accessible surface: 541.736	Positive charged surface: 350.386	Negative charged surface: 187.442	Volume: 304.5
Hydrophobic surface: 340.932	Hydrophilic surface: 200.804

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.