MMsINC Database Search


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MMsINC code: MMs00024539

Type: Neutral
Formula: C₆H₇N₃O

SMILES:

O=C(N)c1cc(ncc1)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.85331 kcal/mol

Physical Properties
Molecular Weight: 137.142 g/mol	logS: -0.411	SlogP: -0.2373	Reactive groups: 0

Topological Properties
Globularity: 2.05373e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09877	Sterimol/B3: 3.25758
Sterimol/B4: 5.14097	Sterimol/L: 10.3341

Surface and Volume Properties
Accessible surface: 299.181	Positive charged surface: 202.375	Negative charged surface: 96.8059	Volume: 127
Hydrophobic surface: 108.939	Hydrophilic surface: 190.242

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.