MMsINC Database Search


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MMsINC code: MMs02428049

Type: Neutral
Formula: C₇H₉N₅O

SMILES:

O=C1NC(=Nc2ncn(c12)C)NC

InChI:

InChI=1/C7H9N5O/c1-8-7-10-5-4(6(13)11-7)12(2)3-9-5/h3H,1-2H3,(H2,8,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.6163 kcal/mol

Physical Properties
Molecular Weight: 179.183 g/mol	logS: -0.99508	SlogP: -0.2704	Reactive groups: 0

Topological Properties
Globularity: 0.0180747	Sterimol/B1: 2.37548	Sterimol/B2: 2.51289	Sterimol/B3: 3.23771
Sterimol/B4: 4.79983	Sterimol/L: 12.2443

Surface and Volume Properties
Accessible surface: 360.093	Positive charged surface: 296.442	Negative charged surface: 63.6515	Volume: 160.875
Hydrophobic surface: 211.551	Hydrophilic surface: 148.542

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.