MMsINC Database Search


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MMsINC code: MMs00024501

Type: Neutral
Formula: C₄H₄N₂O

SMILES:

O=Cc1nc[nH]c1

InChI:

InChI=1/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3677 kcal/mol

Physical Properties
Molecular Weight: 96.089 g/mol	logS: -0.14813	SlogP: 0.2222	Reactive groups: 1

Topological Properties
Globularity: 4.04408e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09862	Sterimol/B3: 2.51431
Sterimol/B4: 4.01506	Sterimol/L: 8.21379

Surface and Volume Properties
Accessible surface: 251.163	Positive charged surface: 171.322	Negative charged surface: 79.8401	Volume: 88
Hydrophobic surface: 109.685	Hydrophilic surface: 141.478

Pharmacophoric Properties
Hydrogen bond donors: 2	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.