MMsINC Database Search


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MMsINC code: MMs03331702

Type: Neutral
Formula: C₉H₁₁N₃O₂

SMILES:

Oc1ccc(cc1)/C(=N/NC(=O)N)/C

InChI:

InChI=1/C9H11N3O2/c1-6(11-12-9(10)14)7-2-4-8(13)5-3-7/h2-5,13H,1H3,(H3,10,12,14)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2372 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -1.66167	SlogP: 0.7845	Reactive groups: 0

Topological Properties
Globularity: 0.0569549	Sterimol/B1: 2.01801	Sterimol/B2: 2.30267	Sterimol/B3: 3.14965
Sterimol/B4: 7.07096	Sterimol/L: 12.332

Surface and Volume Properties
Accessible surface: 395.98	Positive charged surface: 241.164	Negative charged surface: 154.815	Volume: 179.625
Hydrophobic surface: 209.078	Hydrophilic surface: 186.902

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.