MMsINC Database Search


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MMsINC code: MMs00297431

Type: Neutral
Formula: C₇H₉N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2[nH]c(nc12)N)C

InChI:

InChI=1/C7H9N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H3,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2387 kcal/mol

Physical Properties
Molecular Weight: 195.182 g/mol	logS: -1.11694	SlogP: -0.3663	Reactive groups: 0

Topological Properties
Globularity: 0.0219429	Sterimol/B1: 1.98807	Sterimol/B2: 2.3751	Sterimol/B3: 2.51316
Sterimol/B4: 7.08154	Sterimol/L: 11.2161

Surface and Volume Properties
Accessible surface: 364.579	Positive charged surface: 274.559	Negative charged surface: 90.0203	Volume: 166
Hydrophobic surface: 169.207	Hydrophilic surface: 195.372

Pharmacophoric Properties
Hydrogen bond donors: 3	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.