MMsINC Database Search


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MMsINC code: MMs01605111

Type: Neutral
Formula: C₁₇H₁₄N₅+

SMILES:

[nH+]1cc[nH]c1-c1c(n[nH]c1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C17H13N5/c1-2-5-12(6-3-1)15-14(17-19-9-10-20-17)16(22-21-15)13-7-4-8-18-11-13/h1-11H,(H,19,20)(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1985 kcal/mol

Physical Properties
Molecular Weight: 288.334 g/mol	logS: -4.61863	SlogP: 2.9479	Reactive groups: 0

Topological Properties
Globularity: 0.0859732	Sterimol/B1: 3.33348	Sterimol/B2: 3.38358	Sterimol/B3: 4.37556
Sterimol/B4: 5.71107	Sterimol/L: 15.62

Surface and Volume Properties
Accessible surface: 526.109	Positive charged surface: 376.614	Negative charged surface: 149.495	Volume: 281.5
Hydrophobic surface: 372.795	Hydrophilic surface: 153.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Ions/Tautomers related molecules

MMs01605112
ENAMINE-ZINC05264539