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MMsINC code: MMs02610161

Type: Neutral
Formula: C₁₂H₁₃N₄+

SMILES:

[nH+]1c2n(C=C(C=C2)C)c(-c2n[nH]cc2)c1C

InChI:

InChI=1/C12H12N4/c1-8-3-4-11-14-9(2)12(16(11)7-8)10-5-6-13-15-10/h3-7H,1-2H3,(H,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8004 kcal/mol

Physical Properties
Molecular Weight: 213.264 g/mol	logS: -1.72169	SlogP: 1.88832	Reactive groups: 0

Topological Properties
Globularity: 0.0398926	Sterimol/B1: 2.53757	Sterimol/B2: 3.1011	Sterimol/B3: 3.33509
Sterimol/B4: 6.67548	Sterimol/L: 11.5291

Surface and Volume Properties
Accessible surface: 435.121	Positive charged surface: 290.184	Negative charged surface: 144.936	Volume: 213.5
Hydrophobic surface: 297.281	Hydrophilic surface: 137.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs02610162
PEAKDALE-ZINC01496885