MMsINC Database Search


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MMsINC code: MMs03018070

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6015 kcal/mol

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

Topological Properties
Globularity: 0.0584682	Sterimol/B1: 2.25643	Sterimol/B2: 3.1878	Sterimol/B3: 3.55747
Sterimol/B4: 5.50384	Sterimol/L: 14.6848

Surface and Volume Properties
Accessible surface: 461.737	Positive charged surface: 290.046	Negative charged surface: 171.69	Volume: 220.75
Hydrophobic surface: 174.635	Hydrophilic surface: 287.102

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

MMs03018071
PUBCHEM-ZINC03591128