MMsINC Database Search


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MMsINC code: MMs02261770

Type: Neutral
Formula: C₁₁H₁₃N₃O₃

SMILES:

OC1CC(N(C1)C(=O)c1cccnc1)C(=O)N

InChI:

InChI=1/C11H13N3O3/c12-10(16)9-4-8(15)6-14(9)11(17)7-2-1-3-13-5-7/h1-3,5,8-9,15H,4,6H2,(H2,12,16)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6831 kcal/mol

Physical Properties
Molecular Weight: 235.243 g/mol	logS: -0.59351	SlogP: -0.8577	Reactive groups: 0

Topological Properties
Globularity: 0.0852854	Sterimol/B1: 2.81274	Sterimol/B2: 3.76885	Sterimol/B3: 4.52809
Sterimol/B4: 4.69419	Sterimol/L: 12.6675

Surface and Volume Properties
Accessible surface: 427.434	Positive charged surface: 299.5	Negative charged surface: 127.934	Volume: 211.25
Hydrophobic surface: 238.078	Hydrophilic surface: 189.356

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.