MMsINC Database Search


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MMsINC code: MMs03203323

Type: Neutral
Formula: C₇H₉N₅O

SMILES:

O=C1NC(=Nc2n(cnc12)CC)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.238105 kcal/mol

Physical Properties
Molecular Weight: 179.183 g/mol	logS: -1.42828	SlogP: -0.141	Reactive groups: 0

Topological Properties
Globularity: 0.0615964	Sterimol/B1: 2.13721	Sterimol/B2: 2.9331	Sterimol/B3: 3.4545
Sterimol/B4: 5.51913	Sterimol/L: 10.157

Surface and Volume Properties
Accessible surface: 355.765	Positive charged surface: 251.937	Negative charged surface: 103.828	Volume: 159.125
Hydrophobic surface: 152.178	Hydrophilic surface: 203.587

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.