MMsINC Database Search


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MMsINC code: MMs01951121

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O=C1N(C=Nc2c1[nH]c1cc(ccc12)C)CCCO

InChI:

InChI=1/C14H15N3O2/c1-9-3-4-10-11(7-9)16-13-12(10)15-8-17(14(13)19)5-2-6-18/h3-4,7-8,16,18H,2,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8956 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.89771	SlogP: 1.97432	Reactive groups: 0

Topological Properties
Globularity: 0.0290082	Sterimol/B1: 3.02872	Sterimol/B2: 3.15333	Sterimol/B3: 3.26385
Sterimol/B4: 4.68993	Sterimol/L: 16.7199

Surface and Volume Properties
Accessible surface: 489.908	Positive charged surface: 324.469	Negative charged surface: 160.677	Volume: 244.625
Hydrophobic surface: 338.374	Hydrophilic surface: 151.534

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.