MMsINC Database Search


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MMsINC code: MMs03749533

Type: Neutral
Formula: C₁₁H₁₅N₃O₃

SMILES:

Oc1ccc(cc1CNC(C(O)=O)C)C(N)=N

InChI:

InChI=1/C11H15N3O3/c1-6(11(16)17)14-5-8-4-7(10(12)13)2-3-9(8)15/h2-4,6,14-15H,5H2,1H3,(H3,12,13)(H,16,17)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4812 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -1.53936	SlogP: 0.50537	Reactive groups: 0

Topological Properties
Globularity: 0.0499052	Sterimol/B1: 2.56067	Sterimol/B2: 3.2588	Sterimol/B3: 3.3386
Sterimol/B4: 6.45313	Sterimol/L: 14.4157

Surface and Volume Properties
Accessible surface: 459.017	Positive charged surface: 281.04	Negative charged surface: 177.977	Volume: 221.375
Hydrophobic surface: 184.007	Hydrophilic surface: 275.01

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03749534
PUBCHEM-ZINC06467840