MMsINC Database Search


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MMsINC code: MMs00486295

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

O=C(NCCc1c2c([nH]c1C)cccc2)N

InChI:

InChI=1/C12H15N3O/c1-8-9(6-7-14-12(13)16)10-4-2-3-5-11(10)15-8/h2-5,15H,6-7H2,1H3,(H3,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.07383 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -2.14298	SlogP: 1.68709	Reactive groups: 0

Topological Properties
Globularity: 0.0647176	Sterimol/B1: 2.15959	Sterimol/B2: 2.96332	Sterimol/B3: 3.75019
Sterimol/B4: 7.98339	Sterimol/L: 13.7671

Surface and Volume Properties
Accessible surface: 447.704	Positive charged surface: 288.032	Negative charged surface: 154.677	Volume: 217.75
Hydrophobic surface: 286.801	Hydrophilic surface: 160.903

Pharmacophoric Properties
Hydrogen bond donors: 3	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.