MMsINC Database Search


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MMsINC code: MMs02389355

Type: Neutral
Formula: C₇H₉N₃O

SMILES:

O=NN(Cc1cccnc1)C

InChI:

InChI=1/C7H9N3O/c1-10(9-11)6-7-3-2-4-8-5-7/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.107 kcal/mol

Physical Properties
Molecular Weight: 151.169 g/mol	logS: -0.30059	SlogP: 1.4612	Reactive groups: 0

Topological Properties
Globularity: 0.150223	Sterimol/B1: 2.42204	Sterimol/B2: 2.80698	Sterimol/B3: 3.71463
Sterimol/B4: 4.90655	Sterimol/L: 10.3993

Surface and Volume Properties
Accessible surface: 331.744	Positive charged surface: 225.158	Negative charged surface: 106.586	Volume: 148.25
Hydrophobic surface: 305.07	Hydrophilic surface: 26.674

Pharmacophoric Properties
Hydrogen bond donors: 0	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.