MMsINC Database Search


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MMsINC code: MMs00005587

Type: Neutral
Formula: C₇H₈N₂O

SMILES:

O=C(N)c1cc(N)ccc1

InChI:

InChI=1/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4906 kcal/mol

Physical Properties
Molecular Weight: 136.154 g/mol	logS: -1.35788	SlogP: 0.3677	Reactive groups: 0

Topological Properties
Globularity: 1.46124e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09887	Sterimol/B3: 2.56367
Sterimol/B4: 5.69696	Sterimol/L: 10.3669

Surface and Volume Properties
Accessible surface: 306.621	Positive charged surface: 184.577	Negative charged surface: 122.044	Volume: 130.625
Hydrophobic surface: 146.143	Hydrophilic surface: 160.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.