MMsINC Database Search


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MMsINC code: MMs02191503

Type: Neutral
Formula: C₈H₇N₅

SMILES:

n1ccc(cc1)\C=N\n1ncnc1

InChI:

InChI=1/C8H7N5/c1-3-9-4-2-8(1)5-11-13-7-10-6-12-13/h1-7H/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6515 kcal/mol

Physical Properties
Molecular Weight: 173.179 g/mol	logS: -0.62639	SlogP: 0.5553	Reactive groups: 0

Topological Properties
Globularity: 2.32809e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09899	Sterimol/B3: 2.51206
Sterimol/B4: 5.0648	Sterimol/L: 12.3873

Surface and Volume Properties
Accessible surface: 366.988	Positive charged surface: 278.539	Negative charged surface: 88.4488	Volume: 164.75
Hydrophobic surface: 253.42	Hydrophilic surface: 113.568

Pharmacophoric Properties
Hydrogen bond donors: 0	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.