MMsINC Database Search


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MMsINC code: MMs02315678

Type: Neutral
Formula: C₁₁H₁₅N₃O₃

SMILES:

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

InChI:

InChI=1/C11H15N3O3/c1-7(15)13-14-11(17)10(12)6-8-2-4-9(16)5-3-8/h2-5,10,16H,6,12H2,1H3,(H,13,15)(H,14,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4455 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -1.21374	SlogP: -0.57073	Reactive groups: 0

Topological Properties
Globularity: 0.0287743	Sterimol/B1: 2.72821	Sterimol/B2: 3.23842	Sterimol/B3: 3.53861
Sterimol/B4: 4.67403	Sterimol/L: 15.8637

Surface and Volume Properties
Accessible surface: 465.521	Positive charged surface: 281.703	Negative charged surface: 183.818	Volume: 221.625
Hydrophobic surface: 264.18	Hydrophilic surface: 201.341

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02315679
NCID-ZINC01681822