MMsINC Database Search


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MMsINC code: MMs02257303

Type: Neutral
Formula: C₆H₇N₃O

SMILES:

O=C(N)c1cc(N)cnc1

InChI:

InChI=1/C6H7N3O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,7H2,(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0128 kcal/mol

Physical Properties
Molecular Weight: 137.142 g/mol	logS: -0.09974	SlogP: -0.2373	Reactive groups: 0

Topological Properties
Globularity: 1.97982e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09846	Sterimol/B3: 2.95725
Sterimol/B4: 4.6157	Sterimol/L: 10.3626

Surface and Volume Properties
Accessible surface: 299.113	Positive charged surface: 215.632	Negative charged surface: 83.4802	Volume: 125.25
Hydrophobic surface: 119.358	Hydrophilic surface: 179.755

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