MMsINC Database Search


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MMsINC code: MMs00333252

Type: Neutral
Formula: C₂₁H₂₃N₇

SMILES:

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

InChI:

InChI=1/C21H23N7/c1-4-28(5-2)16-9-7-15(8-10-16)13-22-26-21-24-20-19(25-27-21)17-12-14(3)6-11-18(17)23-20/h6-13H,4-5H2,1-3H3,(H2,23,24,26,27)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.799 kcal/mol

Physical Properties
Molecular Weight: 373.464 g/mol	logS: -6.42996	SlogP: 4.10672	Reactive groups: 0

Topological Properties
Globularity: 0.0130259	Sterimol/B1: 2.03653	Sterimol/B2: 2.56892	Sterimol/B3: 4.65253
Sterimol/B4: 7.56546	Sterimol/L: 21.5628

Surface and Volume Properties
Accessible surface: 682.068	Positive charged surface: 437.057	Negative charged surface: 239.262	Volume: 371.625
Hydrophobic surface: 478.865	Hydrophilic surface: 203.203

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.