MMsINC Database Search


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MMsINC code: MMs02807133

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.74536 kcal/mol

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

Topological Properties
Globularity: 0.126003	Sterimol/B1: 2.96773	Sterimol/B2: 3.26263	Sterimol/B3: 3.5488
Sterimol/B4: 5.46392	Sterimol/L: 12.4256

Surface and Volume Properties
Accessible surface: 386.99	Positive charged surface: 275.597	Negative charged surface: 111.393	Volume: 188.875
Hydrophobic surface: 221.202	Hydrophilic surface: 165.788

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.