MMsINC Database Search


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MMsINC code: MMs03749535

Type: Neutral
Formula: C₁₁H₁₅N₃O₃

SMILES:

Oc1cc(ccc1CNC(C(O)=O)C)C(N)=N

InChI:

InChI=1/C11H15N3O3/c1-6(11(16)17)14-5-8-3-2-7(10(12)13)4-9(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)=46.5051 kcal/mol

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

Topological Properties
Globularity: 0.0607075	Sterimol/B1: 2.98075	Sterimol/B2: 3.04865	Sterimol/B3: 3.72625
Sterimol/B4: 4.68332	Sterimol/L: 14.6938

Surface and Volume Properties
Accessible surface: 458.847	Positive charged surface: 290.391	Negative charged surface: 168.456	Volume: 223.75
Hydrophobic surface: 176.146	Hydrophilic surface: 282.701

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

MMs03749536
PUBCHEM-ZINC06467842