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MMsINC code: MMs03289268

Type: Neutral
Formula: C₈H₁₇N₅O₃

SMILES:

OC(=O)C(NC(=O)CN)CCCN=C(N)N

InChI:

InChI=1/C8H17N5O3/c9-4-6(14)13-5(7(15)16)2-1-3-12-8(10)11/h5H,1-4,9H2,(H,13,14)(H,15,16)(H4,10,11,12)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2747 kcal/mol

Physical Properties
Molecular Weight: 231.256 g/mol	logS: -0.17439	SlogP: -2.4319	Reactive groups: 0

Topological Properties
Globularity: 0.0574935	Sterimol/B1: 3.24139	Sterimol/B2: 3.39591	Sterimol/B3: 4.40062
Sterimol/B4: 5.61834	Sterimol/L: 13.7466

Surface and Volume Properties
Accessible surface: 474.309	Positive charged surface: 355.267	Negative charged surface: 119.042	Volume: 212.375
Hydrophobic surface: 139.874	Hydrophilic surface: 334.435

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs03289269
PUBCHEM-ZINC05502059