MMsINC Database Search


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MMsINC code: MMs02816651

Type: Neutral
Formula: C₇H₇N₅O₃

SMILES:

O=C1NC(=O)N(c2nc[nH]c12)CC(=O)N

InChI:

InChI=1/C7H7N5O3/c8-3(13)1-12-5-4(9-2-10-5)6(14)11-7(12)15/h2H,1H2,(H2,8,13)(H,9,10)(H,11,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.0144 kcal/mol

Physical Properties
Molecular Weight: 209.165 g/mol	logS: -1.17887	SlogP: -1.4352	Reactive groups: 0

Topological Properties
Globularity: 0.0804382	Sterimol/B1: 2.52343	Sterimol/B2: 2.69066	Sterimol/B3: 3.47774
Sterimol/B4: 6.69941	Sterimol/L: 10.7777

Surface and Volume Properties
Accessible surface: 367.04	Positive charged surface: 245.599	Negative charged surface: 121.441	Volume: 162.75
Hydrophobic surface: 87.8348	Hydrophilic surface: 279.2052

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.