MMsINC Database Search


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MMsINC code: MMs03203653

Type: Neutral
Formula: C₉H₁₅N₃O₃

SMILES:

OC(Cn1cncc1CC(N)C(O)=O)C

InChI:

InChI=1/C9H15N3O3/c1-6(13)4-12-5-11-3-7(12)2-8(10)9(14)15/h3,5-6,8,13H,2,4,10H2,1H3,(H,14,15)/t6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7568 kcal/mol

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

Topological Properties
Globularity: 0.175998	Sterimol/B1: 3.13818	Sterimol/B2: 3.1589	Sterimol/B3: 3.50161
Sterimol/B4: 6.98086	Sterimol/L: 10.7431

Surface and Volume Properties
Accessible surface: 403.013	Positive charged surface: 290.635	Negative charged surface: 112.378	Volume: 199.375
Hydrophobic surface: 186.713	Hydrophilic surface: 216.3

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.