MMsINC Database Search


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MMsINC code: MMs03315326

Type: Neutral
Formula: C₁₀H₁₃N₃O

SMILES:

O=C(Nc1cccnc1)N1CCCC1

InChI:

InChI=1/C10H13N3O/c14-10(13-6-1-2-7-13)12-9-4-3-5-11-8-9/h3-5,8H,1-2,6-7H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3249 kcal/mol

Physical Properties
Molecular Weight: 191.234 g/mol	logS: -0.61644	SlogP: 1.7093	Reactive groups: 0

Topological Properties
Globularity: 0.0448226	Sterimol/B1: 2.50996	Sterimol/B2: 2.83634	Sterimol/B3: 3.39228
Sterimol/B4: 4.84758	Sterimol/L: 13.3839

Surface and Volume Properties
Accessible surface: 404.397	Positive charged surface: 315.673	Negative charged surface: 88.7243	Volume: 187.875
Hydrophobic surface: 350.335	Hydrophilic surface: 54.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.