MMsINC Database Search


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MMsINC code: MMs01231580

Type: Neutral
Formula: C₁₅H₁₄N₅+

SMILES:

[nH+]1c2c(n3c1N=C(NC3c1ccccc1)N)cccc2

InChI:

InChI=1/C15H13N5/c16-14-18-13(10-6-2-1-3-7-10)20-12-9-5-4-8-11(12)17-15(20)19-14/h1-9,13H,(H3,16,17,18,19)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-60.5505 kcal/mol

Physical Properties
Molecular Weight: 264.312 g/mol	logS: -4.31748	SlogP: 1.6472	Reactive groups: 0

Topological Properties
Globularity: 0.180772	Sterimol/B1: 2.29537	Sterimol/B2: 3.35056	Sterimol/B3: 4.57169
Sterimol/B4: 8.7685	Sterimol/L: 11.5522

Surface and Volume Properties
Accessible surface: 474.757	Positive charged surface: 309.355	Negative charged surface: 165.402	Volume: 252.625
Hydrophobic surface: 316.222	Hydrophilic surface: 158.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs01231581
ENAMINE-ZINC00494384