MMsINC Database Search


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MMsINC code: MMs00138571

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

[nH]1nc(nc1Nc1nc(cc(n1)C)C)-c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H16N6/c1-11-10-12(2)20-17(19-11)22-18-21-16(23-24-18)15-9-5-7-13-6-3-4-8-14(13)15/h3-10H,1-2H3,(H2,19,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.094 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -6.90036	SlogP: 3.77534	Reactive groups: 0

Topological Properties
Globularity: 0.0333508	Sterimol/B1: 2.28513	Sterimol/B2: 2.56438	Sterimol/B3: 4.63986
Sterimol/B4: 7.26698	Sterimol/L: 17.6094

Surface and Volume Properties
Accessible surface: 576.31	Positive charged surface: 343.64	Negative charged surface: 221.939	Volume: 302.625
Hydrophobic surface: 465.12	Hydrophilic surface: 111.19

Pharmacophoric Properties
Hydrogen bond donors: 3	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.