MMsINC Database Search


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MMsINC code: MMs03449587

Type: Neutral
Formula: C₆H₇N₃O

SMILES:

O=NNc1ncc(cc1)C

InChI:

InChI=1/C6H7N3O/c1-5-2-3-6(7-4-5)8-9-10/h2-4H,1H3,(H,7,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4735 kcal/mol

Physical Properties
Molecular Weight: 137.142 g/mol	logS: -0.7527	SlogP: 1.48332	Reactive groups: 0

Topological Properties
Globularity: 0.0157801	Sterimol/B1: 2.1027	Sterimol/B2: 2.51218	Sterimol/B3: 3.4753
Sterimol/B4: 3.87101	Sterimol/L: 11.231

Surface and Volume Properties
Accessible surface: 314.222	Positive charged surface: 166.452	Negative charged surface: 147.77	Volume: 128.375
Hydrophobic surface: 268.48	Hydrophilic surface: 45.742

Pharmacophoric Properties
Hydrogen bond donors: 1	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.