MMsINC Database Search


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MMsINC code: MMs00480144

Type: Neutral
Formula: C₉H₁₃N₃O₂

SMILES:

OC(=O)c1cccnc1NCCCN

InChI:

InChI=1/C9H13N3O2/c10-4-2-6-12-8-7(9(13)14)3-1-5-11-8/h1,3,5H,2,4,6,10H2,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8327 kcal/mol

Physical Properties
Molecular Weight: 195.222 g/mol	logS: -0.09699	SlogP: 0.5405	Reactive groups: 0

Topological Properties
Globularity: 0.020618	Sterimol/B1: 2.35279	Sterimol/B2: 2.586	Sterimol/B3: 3.26935
Sterimol/B4: 6.50069	Sterimol/L: 13.1533

Surface and Volume Properties
Accessible surface: 414.488	Positive charged surface: 315.69	Negative charged surface: 98.7989	Volume: 186.25
Hydrophobic surface: 235.305	Hydrophilic surface: 179.183

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.