MMsINC Database Search


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MMsINC code: MMs00480706

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O=C1N2CCCc3c2c(-c2[nH]nc(c12)C)ccc3

InChI:

InChI=1/C14H13N3O/c1-8-11-12(16-15-8)10-6-2-4-9-5-3-7-17(13(9)10)14(11)18/h2,4,6H,3,5,7H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2091 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -3.13363	SlogP: 2.29149	Reactive groups: 0

Topological Properties
Globularity: 0.0340601	Sterimol/B1: 2.74515	Sterimol/B2: 3.03923	Sterimol/B3: 3.61145
Sterimol/B4: 6.15717	Sterimol/L: 12.3311

Surface and Volume Properties
Accessible surface: 426.315	Positive charged surface: 276.411	Negative charged surface: 149.904	Volume: 224.25
Hydrophobic surface: 335.913	Hydrophilic surface: 90.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.