MMsINC Database Search


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MMsINC code: MMs03020778

Type: Neutral
Formula: C₉H₁₃N₃O

SMILES:

O=C(Nc1ccc(N(C)C)cc1)N

InChI:

InChI=1/C9H13N3O/c1-12(2)8-5-3-7(4-6-8)11-9(10)13/h3-6H,1-2H3,(H3,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4634 kcal/mol

Physical Properties
Molecular Weight: 179.223 g/mol	logS: -1.46159	SlogP: 1.2432	Reactive groups: 0

Topological Properties
Globularity: 0.0217295	Sterimol/B1: 2.1241	Sterimol/B2: 2.28486	Sterimol/B3: 2.70087
Sterimol/B4: 5.43438	Sterimol/L: 13.0208

Surface and Volume Properties
Accessible surface: 386.619	Positive charged surface: 295.364	Negative charged surface: 91.2555	Volume: 178.25
Hydrophobic surface: 259.656	Hydrophilic surface: 126.963

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