MMsINC Database Search


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MMsINC code: MMs01492007

Type: Neutral
Formula: C₁₀H₁₁N₃O₃

SMILES:

Oc1ccc(cc1)C(NNC(=O)C(=O)N)=C

InChI:

InChI=1/C10H11N3O3/c1-6(12-13-10(16)9(11)15)7-2-4-8(14)5-3-7/h2-5,12,14H,1H2,(H2,11,15)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3215 kcal/mol

Physical Properties
Molecular Weight: 221.216 g/mol	logS: -1.70669	SlogP: -0.531	Reactive groups: 1

Topological Properties
Globularity: 0.00188508	Sterimol/B1: 2.097	Sterimol/B2: 2.17806	Sterimol/B3: 2.21985
Sterimol/B4: 6.2116	Sterimol/L: 15.1212

Surface and Volume Properties
Accessible surface: 426.696	Positive charged surface: 226.997	Negative charged surface: 199.699	Volume: 200.875
Hydrophobic surface: 173.468	Hydrophilic surface: 253.228

Pharmacophoric Properties
Hydrogen bond donors: 4	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.