MMsINC Database Search


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MMsINC code: MMs02519634

Type: Neutral
Formula: C₁₁H₁₃N₄+

SMILES:

[NH+]=1C(CNC=1N)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H12N4/c12-11-14-6-10(15-11)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H3,12,14,15)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.6282 kcal/mol

Physical Properties
Molecular Weight: 201.253 g/mol	logS: -1.98734	SlogP: -0.697	Reactive groups: 0

Topological Properties
Globularity: 0.0857688	Sterimol/B1: 2.42861	Sterimol/B2: 2.88584	Sterimol/B3: 3.85497
Sterimol/B4: 5.62502	Sterimol/L: 13.3617

Surface and Volume Properties
Accessible surface: 414.755	Positive charged surface: 296.169	Negative charged surface: 113.571	Volume: 199.625
Hydrophobic surface: 243.704	Hydrophilic surface: 171.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02519635
NCID-ZINC06041430