MMsINC Database Search


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MMsINC code: MMs03322634

Type: Neutral
Formula: C₅H₅N₅

SMILES:

[nH]1cnc(N)c1C(=N)C#N

InChI:

InChI=1/C5H5N5/c6-1-3(7)4-5(8)10-2-9-4/h2,7H,8H2,(H,9,10)/b7-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1248 kcal/mol

Physical Properties
Molecular Weight: 135.13 g/mol	logS: -1.0572	SlogP: -0.116646	Reactive groups: 0

Topological Properties
Globularity: 0.199994	Sterimol/B1: 3.20848	Sterimol/B2: 3.31514	Sterimol/B3: 3.35575
Sterimol/B4: 4.55994	Sterimol/L: 9.75147

Surface and Volume Properties
Accessible surface: 306.476	Positive charged surface: 197.442	Negative charged surface: 109.035	Volume: 122.25
Hydrophobic surface: 60.2083	Hydrophilic surface: 246.2677

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: no related molecules available.