MMsINC Database Search


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MMsINC code: MMs00411939

Type: Neutral
Formula: C₂₀H₁₇N₇

SMILES:

n1cnc(-n2nc(cc2-c2ccccc2)C)cc1N\N=C\c1cccnc1

InChI:

InChI=1/C20H17N7/c1-15-10-18(17-7-3-2-4-8-17)27(26-15)20-11-19(22-14-23-20)25-24-13-16-6-5-9-21-12-16/h2-14H,1H3,(H,22,23,25)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.604 kcal/mol

Physical Properties
Molecular Weight: 355.405 g/mol	logS: -4.13663	SlogP: 3.47872	Reactive groups: 0

Topological Properties
Globularity: 0.013355	Sterimol/B1: 2.24537	Sterimol/B2: 2.96781	Sterimol/B3: 3.01946
Sterimol/B4: 10.2762	Sterimol/L: 18.5054

Surface and Volume Properties
Accessible surface: 642.28	Positive charged surface: 421.084	Negative charged surface: 221.196	Volume: 342.75
Hydrophobic surface: 509.127	Hydrophilic surface: 133.153

Pharmacophoric Properties
Hydrogen bond donors: 1	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.