MMsINC Database Search


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MMsINC code: MMs02388995

Type: Neutral
Formula: C₅H₄N₄O₂

SMILES:

O=C1[N+]([O-])=CNc2[nH]cnc12

InChI:

InChI=1/C5H4N4O2/c10-5-3-4(7-1-6-3)8-2-9(5)11/h1-2,8H,(H,6,7)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8605 kcal/mol

Physical Properties
Molecular Weight: 152.113 g/mol	logS: -1.48942	SlogP: -0.486	Reactive groups: 0

Topological Properties
Globularity: 1.99085e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09874	Sterimol/B3: 3.73003
Sterimol/B4: 4.16543	Sterimol/L: 10.2197

Surface and Volume Properties
Accessible surface: 295.385	Positive charged surface: 197.416	Negative charged surface: 97.9693	Volume: 119.75
Hydrophobic surface: 105.681	Hydrophilic surface: 189.704

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.