MMsINC Database Search


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MMsINC code: MMs02029080

Type: Neutral
Formula: C₁₄H₁₉N₃O

SMILES:

O=C(NCCc1nc2n(c1)C=CC(=C2)C)CCC

InChI:

InChI=1/C14H19N3O/c1-3-4-14(18)15-7-5-12-10-17-8-6-11(2)9-13(17)16-12/h6,8-10H,3-5,7H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4489 kcal/mol

Physical Properties
Molecular Weight: 245.326 g/mol	logS: -2.03099	SlogP: 2.22947	Reactive groups: 0

Topological Properties
Globularity: 0.0229319	Sterimol/B1: 2.84172	Sterimol/B2: 3.52668	Sterimol/B3: 3.53119
Sterimol/B4: 4.84665	Sterimol/L: 18.329

Surface and Volume Properties
Accessible surface: 526.165	Positive charged surface: 363.228	Negative charged surface: 162.938	Volume: 255.25
Hydrophobic surface: 423.413	Hydrophilic surface: 102.752

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.