MMsINC Database Search


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MMsINC code: MMs01944565

Type: Neutral
Formula: C₂₀H₁₇N₇

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\c1c3c(n(C)c1C)cccc3)cccc2

InChI:

InChI=1/C20H17N7/c1-12-15(13-7-4-6-10-17(13)27(12)2)11-21-25-20-23-19-18(24-26-20)14-8-3-5-9-16(14)22-19/h3-11H,1-2H3,(H2,22,23,25,26)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.437 kcal/mol

Physical Properties
Molecular Weight: 355.405 g/mol	logS: -5.87151	SlogP: 4.11142	Reactive groups: 0

Topological Properties
Globularity: 0.00276768	Sterimol/B1: 2.0768	Sterimol/B2: 2.10177	Sterimol/B3: 2.51187
Sterimol/B4: 8.54174	Sterimol/L: 19.4685

Surface and Volume Properties
Accessible surface: 624.308	Positive charged surface: 368.974	Negative charged surface: 244.158	Volume: 339.875
Hydrophobic surface: 481.246	Hydrophilic surface: 143.062

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.