MMsINC Database Search


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MMsINC code: MMs02803139

Type: Neutral
Formula: C₇H₈N₆O₂

SMILES:

O=C1n2c(N=NN1C)c(nc2)C(=O)NC

InChI:

InChI=1/C7H8N6O2/c1-8-6(14)4-5-10-11-12(2)7(15)13(5)3-9-4/h3H,1-2H3,(H,8,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6184 kcal/mol

Physical Properties
Molecular Weight: 208.181 g/mol	logS: -0.94566	SlogP: 0.1549	Reactive groups: 0

Topological Properties
Globularity: 0.0125808	Sterimol/B1: 2.37469	Sterimol/B2: 2.37542	Sterimol/B3: 2.98758
Sterimol/B4: 5.07238	Sterimol/L: 13.3747

Surface and Volume Properties
Accessible surface: 392.363	Positive charged surface: 276.182	Negative charged surface: 116.182	Volume: 173.625
Hydrophobic surface: 282.213	Hydrophilic surface: 110.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.