MMsINC Database Search


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MMsINC code: MMs03799618

Type: Neutral
Formula: C₁₅H₁₉N₆+

SMILES:

[n+]1(C)c(N)c2nc[nH]c2nc1NC(Cc1ccccc1)C

InChI:

InChI=1/C15H18N6/c1-10(8-11-6-4-3-5-7-11)19-15-20-14-12(17-9-18-14)13(16)21(15)2/h3-7,9-10H,8H2,1-2H3,(H3,16,17,18,19,20)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3876 kcal/mol

Physical Properties
Molecular Weight: 283.359 g/mol	logS: -3.92848	SlogP: 1.76687	Reactive groups: 0

Topological Properties
Globularity: 0.282372	Sterimol/B1: 2.38902	Sterimol/B2: 2.49348	Sterimol/B3: 6.49915
Sterimol/B4: 7.11916	Sterimol/L: 12.7963

Surface and Volume Properties
Accessible surface: 523.421	Positive charged surface: 392.125	Negative charged surface: 131.296	Volume: 280.75
Hydrophobic surface: 361.886	Hydrophilic surface: 161.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
Chiral centers: 1

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.