MMsINC Database Search


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MMsINC code: MMs00111516

Type: Neutral
Formula: C₉H₁₁N₃O₃

SMILES:

Oc1ccccc1C(=O)NCC(=O)NN

InChI:

InChI=1/C9H11N3O3/c10-12-8(14)5-11-9(15)6-3-1-2-4-7(6)13/h1-4,13H,5,10H2,(H,11,15)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9189 kcal/mol

Physical Properties
Molecular Weight: 209.205 g/mol	logS: -1.42755	SlogP: -0.8881	Reactive groups: 0

Topological Properties
Globularity: 0.0083839	Sterimol/B1: 2.25216	Sterimol/B2: 2.49283	Sterimol/B3: 2.56047
Sterimol/B4: 5.89724	Sterimol/L: 14.2595

Surface and Volume Properties
Accessible surface: 415.706	Positive charged surface: 259.213	Negative charged surface: 156.493	Volume: 187.375
Hydrophobic surface: 196.184	Hydrophilic surface: 219.522

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.