MMsINC Database Search


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MMsINC code: MMs03203747

Type: Neutral
Formula: C₉H₁₅N₃O₃

SMILES:

OC(Cn1cc(nc1)CC(N)C(O)=O)C

InChI:

InChI=1/C9H15N3O3/c1-6(13)3-12-4-7(11-5-12)2-8(10)9(14)15/h4-6,8,13H,2-3,10H2,1H3,(H,14,15)/t6-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3516 kcal/mol

Physical Properties
Molecular Weight: 213.237 g/mol	logS: 0.11707	SlogP: -0.51533	Reactive groups: 0

Topological Properties
Globularity: 0.0740108	Sterimol/B1: 2.99029	Sterimol/B2: 3.43938	Sterimol/B3: 3.58756
Sterimol/B4: 3.70705	Sterimol/L: 14.4514

Surface and Volume Properties
Accessible surface: 440.821	Positive charged surface: 329.603	Negative charged surface: 111.218	Volume: 204.625
Hydrophobic surface: 212.889	Hydrophilic surface: 227.932

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.