MMsINC Database Search


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MMsINC code: MMs00105423

Type: Neutral
Formula: C₉H₈N₄O₃

SMILES:

O=C1N(C)C(=Nc2c1cc([N+](=O)[O-])cc2)N

InChI:

InChI=1/C9H8N4O3/c1-12-8(14)6-4-5(13(15)16)2-3-7(6)11-9(12)10/h2-4H,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9832 kcal/mol

Physical Properties
Molecular Weight: 220.188 g/mol	logS: -2.8229	SlogP: 0.6266	Reactive groups: 0

Topological Properties
Globularity: 0.00806896	Sterimol/B1: 2.09991	Sterimol/B2: 2.51295	Sterimol/B3: 2.89866
Sterimol/B4: 5.5999	Sterimol/L: 12.4526

Surface and Volume Properties
Accessible surface: 389.412	Positive charged surface: 216.239	Negative charged surface: 173.173	Volume: 180.75
Hydrophobic surface: 191.015	Hydrophilic surface: 198.397

Pharmacophoric Properties
Hydrogen bond donors: 1	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.