MMsINC Database Search


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MMsINC code: MMs02901671

Type: Neutral
Formula: C₉H₁₂N₂O₃

SMILES:

O(C)c1c(cccc1OC)C(=O)NN

InChI:

InChI=1/C9H12N2O3/c1-13-7-5-3-4-6(8(7)14-2)9(12)11-10/h3-5H,10H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.961 kcal/mol

Physical Properties
Molecular Weight: 196.206 g/mol	logS: -1.71769	SlogP: 0.3073	Reactive groups: 0

Topological Properties
Globularity: 0.0304244	Sterimol/B1: 2.26511	Sterimol/B2: 2.69575	Sterimol/B3: 4.82584
Sterimol/B4: 5.11691	Sterimol/L: 12.7489

Surface and Volume Properties
Accessible surface: 393.895	Positive charged surface: 295.985	Negative charged surface: 97.91	Volume: 184.25
Hydrophobic surface: 267.137	Hydrophilic surface: 126.758

Pharmacophoric Properties
Hydrogen bond donors: 2	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.