MMsINC Database Search


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MMsINC code: MMs00354654

Type: Neutral
Formula: C₁₇H₁₉N₇

SMILES:

n1cnc(-n2ncc(c2)C)cc1N\N=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H19N7/c1-13-9-21-24(11-13)17-8-16(18-12-19-17)22-20-10-14-4-6-15(7-5-14)23(2)3/h4-12H,1-3H3,(H,18,19,22)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4699 kcal/mol

Physical Properties
Molecular Weight: 321.388 g/mol	logS: -2.77408	SlogP: 2.48272	Reactive groups: 0

Topological Properties
Globularity: 0.00323277	Sterimol/B1: 2.51283	Sterimol/B2: 2.51356	Sterimol/B3: 4.09752
Sterimol/B4: 4.86249	Sterimol/L: 21.5364

Surface and Volume Properties
Accessible surface: 624.965	Positive charged surface: 464.26	Negative charged surface: 160.704	Volume: 320.75
Hydrophobic surface: 478.333	Hydrophilic surface: 146.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.