MMsINC Database Search


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MMsINC code: MMs00601928

Type: Neutral
Formula: C₁₁H₉N₄+

SMILES:

[nH+]1c2c([nH]c1-c1ccncc1)ccnc2

InChI:

InChI=1/C11H8N4/c1-4-12-5-2-8(1)11-14-9-3-6-13-7-10(9)15-11/h1-7H,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1957 kcal/mol

Physical Properties
Molecular Weight: 197.221 g/mol	logS: -1.94957	SlogP: 1.439	Reactive groups: 0

Topological Properties
Globularity: 0.0195778	Sterimol/B1: 2.097	Sterimol/B2: 2.6106	Sterimol/B3: 2.86316
Sterimol/B4: 5.21258	Sterimol/L: 13.0572

Surface and Volume Properties
Accessible surface: 399.598	Positive charged surface: 308.215	Negative charged surface: 91.3827	Volume: 189.5
Hydrophobic surface: 272.574	Hydrophilic surface: 127.024

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00601929
CHEMBRIDGE-ZINC00290037