MMsINC Database Search


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MMsINC code: MMs00355980

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

[nH]1c2c(cc(cc2)C)c2nnc(nc12)N\N=C\c1ccc(cc1)C

InChI:

InChI=1/C18H16N6/c1-11-3-6-13(7-4-11)10-19-23-18-21-17-16(22-24-18)14-9-12(2)5-8-15(14)20-17/h3-10H,1-2H3,(H2,20,21,23,24)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7692 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -6.32205	SlogP: 3.56894	Reactive groups: 0

Topological Properties
Globularity: 0.00264807	Sterimol/B1: 2.10222	Sterimol/B2: 2.5121	Sterimol/B3: 2.89068
Sterimol/B4: 6.27539	Sterimol/L: 19.7004

Surface and Volume Properties
Accessible surface: 601.821	Positive charged surface: 353.392	Negative charged surface: 242.343	Volume: 307.625
Hydrophobic surface: 455.856	Hydrophilic surface: 145.965

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.