MMsINC Database Search


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MMsINC code: MMs02807134

Type: Neutral
Formula: C₉H₁₃N₃O₃

SMILES:

O1CCCC1CN1C(N)=CC(=O)NC1=O

InChI:

InChI=1/C9H13N3O3/c10-7-4-8(13)11-9(14)12(7)5-6-2-1-3-15-6/h4,6H,1-3,5,10H2,(H,11,13,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.89274 kcal/mol

Physical Properties
Molecular Weight: 211.221 g/mol	logS: -1.0482	SlogP: -0.4827	Reactive groups: 0

Topological Properties
Globularity: 0.115631	Sterimol/B1: 2.95684	Sterimol/B2: 3.67837	Sterimol/B3: 3.92892
Sterimol/B4: 4.42023	Sterimol/L: 12.1426

Surface and Volume Properties
Accessible surface: 391.359	Positive charged surface: 281.233	Negative charged surface: 110.126	Volume: 188.5
Hydrophobic surface: 222.303	Hydrophilic surface: 169.056

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.