MMsINC Database Search


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MMsINC code: MMs02627651

Type: Neutral
Formula: C₉H₈N₄O₃

SMILES:

O=C1NNC(=O)c2c1cc(cc2)C(=O)NN

InChI:

InChI=1/C9H8N4O3/c10-11-7(14)4-1-2-5-6(3-4)9(16)13-12-8(5)15/h1-3H,10H2,(H,11,14)(H,12,15)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9075 kcal/mol

Physical Properties
Molecular Weight: 220.188 g/mol	logS: -2.16995	SlogP: -1.3217	Reactive groups: 0

Topological Properties
Globularity: 0.00225211	Sterimol/B1: 2.12003	Sterimol/B2: 2.13314	Sterimol/B3: 3.02758
Sterimol/B4: 5.6682	Sterimol/L: 12.9567

Surface and Volume Properties
Accessible surface: 381.816	Positive charged surface: 216.575	Negative charged surface: 165.24	Volume: 180.75
Hydrophobic surface: 100.084	Hydrophilic surface: 281.732

Pharmacophoric Properties
Hydrogen bond donors: 4	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.