MMsINC Database Search


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MMsINC code: MMs00812211

Type: Neutral
Formula: C₁₉H₂₃N₇

SMILES:

n1c(nc(-n2nc(cc2C)C)cc1N\N=C/c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C19H23N7/c1-13-10-14(2)26(24-13)19-11-18(21-15(3)22-19)23-20-12-16-6-8-17(9-7-16)25(4)5/h6-12H,1-5H3,(H,21,22,23)/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.949 kcal/mol

Physical Properties
Molecular Weight: 349.442 g/mol	logS: -3.23268	SlogP: 3.09956	Reactive groups: 0

Topological Properties
Globularity: 0.0249244	Sterimol/B1: 1.969	Sterimol/B2: 2.91219	Sterimol/B3: 3.60841
Sterimol/B4: 10.7225	Sterimol/L: 17.4886

Surface and Volume Properties
Accessible surface: 664.063	Positive charged surface: 471.203	Negative charged surface: 192.86	Volume: 351.5
Hydrophobic surface: 565.362	Hydrophilic surface: 98.701

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.