MMsINC Database Search


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MMsINC code: MMs01676003

Type: Neutral
Formula: C₁₁H₁₃N₄+

SMILES:

[nH+]1c2c([nH]c1\N=C\1/NCCC/1)cccc2

InChI:

InChI=1/C11H12N4/c1-2-5-9-8(4-1)13-11(14-9)15-10-6-3-7-12-10/h1-2,4-5H,3,6-7H2,(H2,12,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.98505 kcal/mol

Physical Properties
Molecular Weight: 201.253 g/mol	logS: -2.91132	SlogP: 1.3954	Reactive groups: 0

Topological Properties
Globularity: 0.0371159	Sterimol/B1: 3.00451	Sterimol/B2: 3.02397	Sterimol/B3: 3.80923
Sterimol/B4: 4.10501	Sterimol/L: 13.9139

Surface and Volume Properties
Accessible surface: 422.055	Positive charged surface: 311.466	Negative charged surface: 110.589	Volume: 198.75
Hydrophobic surface: 303.441	Hydrophilic surface: 118.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs01676004
ENAMINE-ZINC06567036