MMsINC Database Search


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MMsINC code: MMs02817132

Type: Neutral
Formula: C₉H₁₃N₃O

SMILES:

O=C(Nc1nc(ccc1)C)NCC

InChI:

InChI=1/C9H13N3O/c1-3-10-9(13)12-8-6-4-5-7(2)11-8/h4-6H,3H2,1-2H3,(H2,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.83389 kcal/mol

Physical Properties
Molecular Weight: 179.223 g/mol	logS: -1.12191	SlogP: 1.53142	Reactive groups: 0

Topological Properties
Globularity: 0.0171799	Sterimol/B1: 2.42121	Sterimol/B2: 2.43326	Sterimol/B3: 4.05963
Sterimol/B4: 4.57365	Sterimol/L: 13.3601

Surface and Volume Properties
Accessible surface: 412.939	Positive charged surface: 286.624	Negative charged surface: 126.315	Volume: 181.625
Hydrophobic surface: 306.014	Hydrophilic surface: 106.925

Pharmacophoric Properties
Hydrogen bond donors: 2	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.